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MassSpecGymID0000317
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train
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MassSpecGym
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MassSpecGymID0000317
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[M+H]+
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C16H28O4
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CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O
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GBDGOAVPCDIMFE
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Orbitrap
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MassSpecGymID0000318
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train
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MassSpecGym
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MassSpecGymID0000318
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[M+H]+
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C19H26O7
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AUGQEEXBDZWUJY
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Orbitrap
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MassSpecGymID0000319
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train
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MassSpecGym
|
MassSpecGymID0000319
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[M+H]+
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C19H26O7
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CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
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AUGQEEXBDZWUJY
|
Orbitrap
|
[
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MassSpecGymID0000320
|
train
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MassSpecGym
|
MassSpecGymID0000320
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[M+H]+
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C19H26O7
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CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
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AUGQEEXBDZWUJY
|
Orbitrap
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MassSpecGymID0000321
|
train
|
MassSpecGym
|
MassSpecGymID0000321
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[M+Na]+
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C19H26O7
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AUGQEEXBDZWUJY
|
Orbitrap
|
[
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MassSpecGymID0000322
|
train
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MassSpecGym
|
MassSpecGymID0000322
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[M+H]+
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C19H26O7
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AUGQEEXBDZWUJY
|
Orbitrap
|
[
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C19H26O7
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C19H26O7
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|
MassSpecGymID0000330
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train
|
MassSpecGym
|
MassSpecGymID0000330
|
[M+H]+
|
C19H26O7
|
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
AUGQEEXBDZWUJY
|
Orbitrap
|
[
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|
MassSpecGymID0000331
|
train
|
MassSpecGym
|
MassSpecGymID0000331
|
[M+H]+
|
C19H26O7
|
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
AUGQEEXBDZWUJY
|
Orbitrap
|
[
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|
MassSpecGymID0000332
|
train
|
MassSpecGym
|
MassSpecGymID0000332
|
[M+H]+
|
C19H26O7
|
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
AUGQEEXBDZWUJY
|
Orbitrap
|
[
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|
MassSpecGymID0000333
|
train
|
MassSpecGym
|
MassSpecGymID0000333
|
[M+Na]+
|
C19H26O7
|
CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
AUGQEEXBDZWUJY
|
Orbitrap
|
[
"C19H26O7",
"C13H20O3",
"C17H22O5"
] |
[
389.156555,
247.133621,
329.13504
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[
1,
0.03667000226482815,
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] | 292
|
MassSpecGymID0000335
|
train
|
MassSpecGym
|
MassSpecGymID0000335
|
[M+H]+
|
C19H26O7
|
CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
AUGQEEXBDZWUJY
|
Orbitrap
|
[
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|
MassSpecGymID0000336
|
train
|
MassSpecGym
|
MassSpecGymID0000336
|
[M+Na]+
|
C19H26O7
|
CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
AUGQEEXBDZWUJY
|
Orbitrap
|
[
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[
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[
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|
MassSpecGymID0000337
|
train
|
MassSpecGym
|
MassSpecGymID0000337
|
[M+H]+
|
C15H11NO2
|
C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O
|
QSRVMXWVVMILDI
|
Orbitrap
|
[
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"C13H8",
"C15H9NO",
"C7H4O",
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] |
[
238.0863,
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[
1,
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|
MassSpecGymID0000338
|
train
|
MassSpecGym
|
MassSpecGymID0000338
|
[M+H]+
|
C15H11NO2
|
C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O
|
QSRVMXWVVMILDI
|
Orbitrap
|
[
"C15H11NO2",
"C14H9N",
"C8H5NO"
] |
[
238.0863,
192.0808,
132.0444
] |
[
1,
0.2191986497404764,
0.18174991893542355
] | 296
|
MassSpecGymID0000339
|
train
|
MassSpecGym
|
MassSpecGymID0000339
|
[M+H]+
|
C15H11NO2
|
C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O
|
QSRVMXWVVMILDI
|
Orbitrap
|
[
"C15H11NO2",
"C14H9N",
"C8H5NO",
"C15H9NO",
"C7H4O",
"C3H5N"
] |
[
238.086,
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[
1,
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] | 297
|
MassSpecGymID0000340
|
train
|
MassSpecGym
|
MassSpecGymID0000340
|
[M+H]+
|
C15H11NO2
|
C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O
|
QSRVMXWVVMILDI
|
Orbitrap
|
[
"C15H11NO2",
"C14H9N",
"C15H9NO",
"C8H5NO",
"C7H4O"
] |
[
238.086,
192.0808,
220.0757,
132.0443,
105.0334
] |
[
1,
0.3083749261776889,
0.18448315379468674,
0.18448315379468674,
0.06327719971683327
] | 298
|
MassSpecGymID0000342
|
train
|
MassSpecGym
|
MassSpecGymID0000342
|
[M+H]+
|
C15H11NO2
|
C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O
|
QSRVMXWVVMILDI
|
Orbitrap
|
[
"C15H11NO2",
"C14H9N",
"C8H5NO",
"C13H8",
"C15H9NO",
"C7H4O",
"C13H11N"
] |
[
238.0863,
192.0808,
132.0444,
165.0699,
220.0757,
105.0335,
182.0964
] |
[
1,
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0.43405796847886574,
0.36314981756845205,
0.2810290198538222,
0.20949866348022367
] | 299
|
MassSpecGymID0000343
|
train
|
MassSpecGym
|
MassSpecGymID0000343
|
[M+H]+
|
C15H11NO2
|
C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O
|
QSRVMXWVVMILDI
|
Orbitrap
|
[
"C15H11NO2",
"C14H9N",
"C8H5NO"
] |
[
238.0863,
192.0808,
132.0444
] |
[
1,
0.22310179291076976,
0.18613264087741302
] | 300
|
MassSpecGymID0000345
|
train
|
MassSpecGym
|
MassSpecGymID0000345
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
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"C15H14O2",
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"C11H10O2",
"C4H4O",
"C9H8",
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"C11H12O2"
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[
1,
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0.21223817998900443
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|
MassSpecGymID0000346
|
train
|
MassSpecGym
|
MassSpecGymID0000346
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
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"C11H12",
"C12H12",
"C12H12O",
"C6H8O",
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"C13H14",
"C14H14O",
"C6H8",
"C7H6",
"C10H12",
"C11H8",
"C9H10O"
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[
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|
MassSpecGymID0000347
|
train
|
MassSpecGym
|
MassSpecGymID0000347
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
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"C14H14O2",
"C14H12O",
"C12H12O",
"C14H14O",
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"C7H6",
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] |
[
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[
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|
MassSpecGymID0000348
|
train
|
MassSpecGym
|
MassSpecGymID0000348
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
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"C19H24O7",
"C14H14O",
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"C8H8",
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[
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|
MassSpecGymID0000349
|
train
|
MassSpecGym
|
MassSpecGymID0000349
|
[M+Na]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
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|
MassSpecGymID0000350
|
train
|
MassSpecGym
|
MassSpecGymID0000350
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
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"C12H12",
"C13H14",
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[
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[
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0.2169033126696018,
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0.19758299278793973,
0.19503342800155576,
0.19245008972987526,
0.17615626878153112
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|
MassSpecGymID0000351
|
train
|
MassSpecGym
|
MassSpecGymID0000351
|
[M+Na]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
"C19H26O8",
"C17H22O6"
] |
[
405.152,
345.1309
] |
[
1,
0.2647075179704386
] | 307
|
MassSpecGymID0000352
|
train
|
MassSpecGym
|
MassSpecGymID0000352
|
[M+Na]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
"C19H26O8",
"C17H22O6"
] |
[
405.152,
345.1309
] |
[
1,
0.22814918814681776
] | 308
|
MassSpecGymID0000353
|
train
|
MassSpecGym
|
MassSpecGymID0000353
|
[M+H]+
|
C19H26O8
|
CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
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TVZHDVCTOCZDNE
| null |
[
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|
MassSpecGymID0000354
|
train
|
MassSpecGym
|
MassSpecGymID0000354
|
[M+Na]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
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TVZHDVCTOCZDNE
|
Orbitrap
|
[
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|
MassSpecGymID0000355
|
train
|
MassSpecGym
|
MassSpecGymID0000355
|
[M+Na]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
"C19H26O8",
"C17H22O6"
] |
[
405.152,
345.1309
] |
[
1,
0.2677219079567453
] | 311
|
MassSpecGymID0000356
|
train
|
MassSpecGym
|
MassSpecGymID0000356
|
[M+Na]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
"C19H26O8",
"C17H22O6"
] |
[
405.152,
345.1309
] |
[
1,
0.23104910733435005
] | 312
|
MassSpecGymID0000358
|
train
|
MassSpecGym
|
MassSpecGymID0000358
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
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|
MassSpecGymID0000359
|
train
|
MassSpecGym
|
MassSpecGymID0000359
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
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|
MassSpecGymID0000360
|
train
|
MassSpecGym
|
MassSpecGymID0000360
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
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TVZHDVCTOCZDNE
|
Orbitrap
|
[
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MassSpecGymID0000361
|
train
|
MassSpecGym
|
MassSpecGymID0000361
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
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0.25779903025418854,
0.25655194405811854,
0.2516769556395658,
0.2483185856918487,
0.24516351686170598,
0.24199173539606678,
0.23963764311977365,
0.2357600899219374,
0.23573485105092118,
0.23462783296105347,
0.2197094672516412,
0.2169882715724516,
0.21626169332547085,
0.2027899405789153,
0.20236721572428673
] | 316
|
MassSpecGymID0000362
|
train
|
MassSpecGym
|
MassSpecGymID0000362
|
[M+H]+
|
C19H26O8
|
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
"C19H24O7",
"C19H26O8",
"C15H16O3",
"C17H22O6",
"C14H14O2",
"C8H8O",
"C15H18O4",
"C17H20O5",
"C15H14O2",
"C14H16O2",
"C14H16O3",
"C14H14O",
"C13H14O2",
"C16H18O4",
"C7H8O2",
"C13H14O",
"C14H12O",
"C17H24O7",
"C17H18O4",
"C13H12O",
"C17H21O5",
"C12H14O",
"C7H8O",
"C12H12O",
"C12H12",
"C13H14",
"C15H20O5",
"C15H12O"
] |
[
365.1595,
383.17,
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323.1489,
215.1067,
121.0648,
263.1278,
305.1384,
227.1067,
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233.1172,
199.1118,
203.1067,
275.1278,
125.0597,
187.1118,
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341.1551,
287.1278,
185.0961,
306.1401,
175.1118,
109.0648,
173.0961,
157.1012,
171.1168,
281.1384,
209.0961
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[
1,
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0.4364661040676584,
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0.35527817270415024,
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0.20931889546813492,
0.20089143834419626,
0.19891156326367757,
0.19734348228406226,
0.17979958286937153
] | 317
|
MassSpecGymID0000363
|
train
|
MassSpecGym
|
MassSpecGymID0000363
|
[M+H]+
|
C19H26O8
|
CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
|
TVZHDVCTOCZDNE
|
Orbitrap
|
[
"C19H24O7",
"C17H22O6",
"C17H20O5",
"C15H16O3",
"C15H14O2",
"C15H18O4",
"C14H14O2",
"C14H12O",
"C17H18O4",
"C12H12O",
"C14H14O",
"C14H16O2",
"C12H14O2",
"C16H18O4",
"C19H22O6",
"C17H24O7",
"C15H20O5",
"C13H12",
"C14H16O3",
"C13H14",
"C18H16O3",
"C13H24O6"
] |
[
365.15799,
323.147614,
305.137115,
245.116257,
227.105713,
263.126709,
215.105789,
197.095184,
287.126434,
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217.121475,
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341.157959,
281.137482,
169.100632,
233.116577,
171.116074,
281.112518,
277.16684
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[
1,
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0.22418799252714156,
0.21594952573439874,
0.20431849601076105,
0.17684703588318493,
0.17557399825327627
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|
MassSpecGymID0000364
|
train
|
MassSpecGym
|
MassSpecGymID0000364
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C6H5O3",
"C7H8O3",
"C3H2O2"
] |
[
126.0311,
141.0546,
71.0128
] |
[
1,
0.9294427706232717,
0.20010007506255473
] | 319
|
MassSpecGymID0000365
|
train
|
MassSpecGym
|
MassSpecGymID0000365
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C7H8O3",
"C6H5O3"
] |
[
141.0546,
126.0311
] |
[
1,
0.40517177118373404
] | 320
|
MassSpecGymID0000366
|
train
|
MassSpecGym
|
MassSpecGymID0000366
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C7H8O3",
"C6H5O3"
] |
[
141.0546,
126.0311
] |
[
1,
0.527520879471399
] | 321
|
MassSpecGymID0000367
|
train
|
MassSpecGym
|
MassSpecGymID0000367
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C7H8O3",
"C6H5O3"
] |
[
141.0546,
126.0311
] |
[
1,
0.4076348441511915
] | 322
|
MassSpecGymID0000368
|
train
|
MassSpecGym
|
MassSpecGymID0000368
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C7H8O3",
"C6H5O3"
] |
[
141.0546,
126.0311
] |
[
1,
0.40393460258210506
] | 323
|
MassSpecGymID0000369
|
train
|
MassSpecGym
|
MassSpecGymID0000369
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C6H5O3",
"C7H8O3",
"C3H2O2"
] |
[
126.0311,
141.0546,
71.0128
] |
[
1,
0.9296265164032274,
0.20253115809672348
] | 324
|
MassSpecGymID0000370
|
train
|
MassSpecGym
|
MassSpecGymID0000370
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C7H8O3",
"C6H5O3"
] |
[
141.0546,
126.0311
] |
[
1,
0.5283326508933552
] | 325
|
MassSpecGymID0000371
|
train
|
MassSpecGym
|
MassSpecGymID0000371
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C7H8O3",
"C6H5O3"
] |
[
141.0546,
126.0311
] |
[
1,
0.405599420611026
] | 326
|
MassSpecGymID0000372
|
train
|
MassSpecGym
|
MassSpecGymID0000372
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C7H8O3",
"C6H5O3"
] |
[
141.0546,
126.0311
] |
[
1,
0.4097282880153627
] | 327
|
MassSpecGymID0000373
|
train
|
MassSpecGym
|
MassSpecGymID0000373
|
[M+H]+
|
C7H8O3
|
C1=CC(=C(C=C1O)CO)O
|
PUZSUVGRVHEUQO
|
Orbitrap
|
[
"C7H8O3",
"C6H5O3"
] |
[
141.0546,
126.0311
] |
[
1,
0.40687783178738063
] | 328
|
MassSpecGymID0000393
|
train
|
MassSpecGym
|
MassSpecGymID0000393
|
[M+H]+
|
C15H24O3
|
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
|
NGQXJSTYWWTPOG
|
Orbitrap
|
[
"C15H24O3",
"C15H22O2",
"C11H14O2",
"C13H18",
"C12H18O",
"C11H16O2",
"C15H20O",
"C9H12",
"C8H10O3",
"C11H14O",
"C9H12O",
"C12H16",
"C9H14",
"C7H10",
"C7H8O2",
"C7H8O",
"C10H14",
"C10H12",
"C11H16O3",
"C10H14O2",
"C11H18",
"C8H12",
"C9H10"
] |
[
253.1798,
235.1693,
179.1067,
175.1481,
179.1431,
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217.1587,
121.1012,
155.0703,
163.1118,
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161.1325,
123.1168,
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125.0597,
109.0648,
135.1168,
133.1012,
197.1172,
167.1067,
151.1481,
109.1012,
119.0855
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[
1,
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0.18174991893542355,
0.18174991893542355,
0.18174991893542355,
0.17615626878153112
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|
MassSpecGymID0000394
|
train
|
MassSpecGym
|
MassSpecGymID0000394
|
[M+H]+
|
C15H24O3
|
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
|
NGQXJSTYWWTPOG
|
Orbitrap
|
[
"C15H24O3",
"C15H22O2",
"C11H14O2",
"C13H18",
"C12H18O",
"C8H10O3",
"C11H16O2",
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"C9H12O",
"C10H12",
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"C7H10",
"C7H8O2",
"C10H14O2",
"C11H18",
"C8H12",
"C7H8O",
"C9H10",
"C11H16O3",
"C10H14"
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[
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[
1,
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0.1898315991504998,
0.18717648098795703,
0.17897494805707315,
0.17615626878153112,
0.17615626878153112
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|
MassSpecGymID0000395
|
train
|
MassSpecGym
|
MassSpecGymID0000395
|
[M+H]+
|
C15H24O3
|
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
|
NGQXJSTYWWTPOG
|
Orbitrap
|
[
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"C10H12",
"C15H24O3",
"C7H10",
"C13H18",
"C11H14O2",
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"C7H6",
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"C3H4O",
"C13H20O",
"C4H4O",
"C11H16O3",
"C7H10O2",
"C12H14",
"C9H14O",
"C12H14O"
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[
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[
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0.2511236011669613,
0.2511236011669613,
0.2511236011669613,
0.2511236011669613
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|
MassSpecGymID0000396
|
train
|
MassSpecGym
|
MassSpecGymID0000396
|
[M+H]+
|
C15H24O3
|
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
|
NGQXJSTYWWTPOG
|
Orbitrap
|
[
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"C11H14O2",
"C13H18",
"C10H12",
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"C7H10O2",
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[
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MassSpecGymID0000397
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MassSpecGymID0000398
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MassSpecGymID0000399
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train
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C15H24O3
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MassSpecGymID0000400
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C15H24O3
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MassSpecGymID0000401
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train
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MassSpecGym
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MassSpecGymID0000401
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C15H24O3
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C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
|
NGQXJSTYWWTPOG
|
Orbitrap
|
[
"C15H24O3",
"C15H22O2",
"C11H14O2",
"C13H18",
"C12H18O",
"C8H10O3",
"C11H16O2",
"C15H20O",
"C9H12",
"C11H14O",
"C12H16",
"C9H12O",
"C10H12",
"C9H14",
"C7H10",
"C7H8O2",
"C10H14O2",
"C8H12",
"C11H18",
"C7H8O",
"C9H10",
"C11H16O3",
"C10H14"
] |
[
253.1798,
235.1693,
179.1067,
175.1481,
179.1431,
155.0703,
181.1223,
217.1587,
121.1012,
163.1118,
161.1325,
137.0961,
133.1012,
123.1168,
95.0855,
125.0597,
167.1067,
109.1012,
151.1481,
109.0648,
119.0855,
197.1172,
135.1168
] |
[
1,
0.42240901979006085,
0.3645330574858746,
0.29286414939353705,
0.2713356040036029,
0.26805348346925095,
0.2614581419654014,
0.2583282988756749,
0.25362793615846024,
0.23363976545100365,
0.23123325885347895,
0.22141499497549844,
0.21283885923392842,
0.2124564190604746,
0.20998702340859066,
0.20070916770292282,
0.19662263348861952,
0.19458555958755008,
0.19361572766694343,
0.19161868384893993,
0.18377268567444946,
0.18128179721086177,
0.1811154880180047
] | 354
|
MassSpecGymID0000402
|
train
|
MassSpecGym
|
MassSpecGymID0000402
|
[M+H]+
|
C15H24O3
|
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
|
NGQXJSTYWWTPOG
|
Orbitrap
|
[
"C15H24O3",
"C15H22O2",
"C11H14O2",
"C13H18",
"C12H18O",
"C11H16O2",
"C15H20O",
"C8H10O3",
"C9H12",
"C11H14O",
"C9H12O",
"C12H16",
"C9H14",
"C7H10",
"C7H8O2",
"C7H8O",
"C10H14",
"C10H12",
"C11H16O3",
"C8H12",
"C10H14O2",
"C11H18",
"C9H10"
] |
[
253.1798,
235.1693,
179.1067,
175.1481,
179.1431,
181.1223,
217.1587,
155.0703,
121.1012,
163.1118,
137.0961,
161.1325,
123.1168,
95.0855,
125.0597,
109.0648,
135.1168,
133.1012,
197.1172,
109.1012,
167.1067,
151.1481,
119.0855
] |
[
1,
0.4226723672065634,
0.34049881057060977,
0.2954973096324229,
0.2775704054830053,
0.26767596081829986,
0.2656250364705857,
0.2578720613017238,
0.2570444903124749,
0.2317164862498998,
0.2218651392174985,
0.2203213335108518,
0.21466399325457447,
0.2025165919128603,
0.20152071853782183,
0.19509554069737214,
0.1942099379537515,
0.19140673969325114,
0.18713145112460386,
0.18691064710176356,
0.18633612102864006,
0.1856923261742391,
0.1804301526907296
] | 355
|
MassSpecGymID0000423
|
train
|
MassSpecGym
|
MassSpecGymID0000423
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C9H8N2O2",
"C8H3NO2",
"C7H5NO",
"C17H14N2O3",
"C15H9NO2",
"C14H9NO",
"C16H9NO3",
"C15H14N2O",
"C14H11NO"
] |
[
177.0658,
146.0236,
120.0444,
295.1077,
236.0706,
208.0757,
264.0655,
239.1179,
210.0913
] |
[
1,
0.7152003296360478,
0.469276272807629,
0.3465834966066909,
0.3272722217162757,
0.20258588559186702,
0.19245008972987526,
0.18717648098795703,
0.17897494805707315
] | 370
|
MassSpecGymID0000424
|
train
|
MassSpecGym
|
MassSpecGymID0000424
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C8H3NO2",
"C9H8N2O2",
"C7H5NO",
"C15H9NO2",
"C14H9NO",
"C8H5NO"
] |
[
146.0236,
177.0658,
120.0444,
236.0706,
208.0757,
132.0444
] |
[
1,
0.6390683910258811,
0.40020015012510946,
0.3051116076013712,
0.25310879886733306,
0.19503342800155576
] | 371
|
MassSpecGymID0000425
|
train
|
MassSpecGym
|
MassSpecGymID0000425
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C8H3NO2",
"C7H5NO",
"C9H8N2O2",
"C15H9NO2",
"C14H9NO"
] |
[
146.0236,
120.0444,
177.0658,
236.0706,
208.0757
] |
[
1,
0.3148000938676784,
0.29510521358845404,
0.24710536429033883,
0.24095239790891906
] | 372
|
MassSpecGymID0000426
|
train
|
MassSpecGym
|
MassSpecGymID0000426
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C8H3NO2",
"C6H3N",
"C7H5NO",
"C14H9NO",
"C15H9NO2"
] |
[
146.0236,
90.0338,
120.0444,
208.0757,
236.0706
] |
[
1,
0.3257393223209413,
0.27581891899591676,
0.20010007506255473,
0.17897494805707315
] | 373
|
MassSpecGymID0000427
|
train
|
MassSpecGym
|
MassSpecGymID0000427
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C9H8N2O2",
"C8H3NO2",
"C17H14N2O3",
"C7H5NO",
"C15H9NO2",
"C16H9NO3",
"C15H14N2O",
"C14H11NO"
] |
[
177.0658,
146.0236,
295.1077,
120.0444,
236.0706,
264.0655,
239.1179,
210.0913
] |
[
1,
0.5606374178685493,
0.5189116199019533,
0.429166848887684,
0.30674760650100286,
0.2191986497404764,
0.214583424443842,
0.19245008972987526
] | 374
|
MassSpecGymID0000428
|
train
|
MassSpecGym
|
MassSpecGymID0000428
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C8H3NO2",
"C6H3N",
"C7H5NO",
"C14H9NO",
"C15H9NO2"
] |
[
146.0236,
90.0338,
120.0444,
208.0757,
236.0706
] |
[
1,
0.32797417581266974,
0.2784051184874301,
0.20427493727816928,
0.18351384143982163
] | 375
|
MassSpecGymID0000429
|
train
|
MassSpecGym
|
MassSpecGymID0000429
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C8H3NO2",
"C7H5NO",
"C9H8N2O2",
"C15H9NO2",
"C14H9NO"
] |
[
146.0236,
120.0444,
177.0658,
236.0706,
208.0757
] |
[
1,
0.3166830592248345,
0.29722738770173923,
0.24945809267289767,
0.24293492955933693
] | 376
|
MassSpecGymID0000430
|
train
|
MassSpecGym
|
MassSpecGymID0000430
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C8H3NO2",
"C9H8N2O2",
"C7H5NO",
"C15H9NO2",
"C14H9NO",
"C8H5NO"
] |
[
146.0236,
177.0658,
120.0444,
236.0706,
208.0757,
132.0444
] |
[
1,
0.6402438207433165,
0.4016522500870623,
0.30802757993400526,
0.2551646331292799,
0.1982668151759139
] | 377
|
MassSpecGymID0000431
|
train
|
MassSpecGym
|
MassSpecGymID0000431
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C9H8N2O2",
"C8H3NO2",
"C7H5NO",
"C17H14N2O3",
"C15H9NO2",
"C14H9NO",
"C16H9NO3",
"C15H14N2O",
"C14H11NO"
] |
[
177.0658,
146.0236,
120.0444,
295.1077,
236.0706,
208.0757,
264.0655,
239.1179,
210.0913
] |
[
1,
0.7161070520529735,
0.47051957451311205,
0.3479370345335489,
0.3286979160262505,
0.20537680005297582,
0.19636657047471193,
0.19050230969728424,
0.18357644184371805
] | 378
|
MassSpecGymID0000432
|
train
|
MassSpecGym
|
MassSpecGymID0000432
|
[M+H]+
|
C17H14N2O3
|
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
|
APLKWZASYUZSBL
|
Orbitrap
|
[
"C9H8N2O2",
"C8H3NO2",
"C17H14N2O3",
"C7H5NO",
"C15H9NO2",
"C16H9NO3",
"C15H14N2O",
"C14H11NO"
] |
[
177.0658,
146.0236,
295.1077,
120.0444,
236.0706,
264.0655,
239.1179,
210.0913
] |
[
1,
0.5614189968285719,
0.5200448249910771,
0.4305117536142306,
0.3091381082946585,
0.2221978622759454,
0.21795501829506014,
0.19627631033825757
] | 379
|
MassSpecGymID0000433
|
train
|
MassSpecGym
|
MassSpecGymID0000433
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C6H13N",
"C12H19NO2",
"C12H21NO3",
"C11H21NO2",
"C17H29NO5"
] |
[
100.1121,
210.1489,
228.1594,
200.1645,
328.2119
] |
[
1,
0.9283651554543944,
0.6644105970267493,
0.625612812681607,
0.4338066253392036
] | 380
|
MassSpecGymID0000434
|
train
|
MassSpecGym
|
MassSpecGymID0000434
|
[M+Na]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C12H19NO2",
"C17H29NO5",
"C9H21NO",
"C10H21NO2",
"C12H21NO3",
"C5H10O3",
"C3H8O",
"C5H8O2",
"C7H15NO2",
"C12H23NO4",
"C6H13N",
"C17H31NO6"
] |
[
232.1305,
350.1922,
182.154,
210.1489,
250.1411,
141.0522,
83.0491,
123.0417,
168.0992,
268.1516,
122.094,
368.2041
] |
[
1,
0.7762748241458064,
0.5859550693895764,
0.5842442480173351,
0.45409933517481194,
0.3272722217162757,
0.3179639934035002,
0.2967963747893294,
0.24095239790891906,
0.20258588559186702,
0.18717648098795703,
0.18174991893542355
] | 381
|
MassSpecGymID0000435
|
train
|
MassSpecGym
|
MassSpecGymID0000435
|
[M+Na]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C36H63N3O9",
"C17H29NO5",
"C29H50N2O8",
"C12H19NO2",
"C24H42N2O6",
"C17H31NO6",
"C10H21NO2"
] |
[
704.4457,
350.1935,
577.3459,
232.1305,
477.2932,
368.2041,
210.1489
] |
[
1,
0.5387859410659211,
0.43610800289628965,
0.26280994857324,
0.19758299278793973,
0.19503342800155576,
0.18174991893542355
] | 382
|
MassSpecGymID0000436
|
train
|
MassSpecGym
|
MassSpecGymID0000436
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C12H19NO2",
"C12H21NO3",
"C6H13N",
"C11H21NO2",
"C17H29NO5"
] |
[
210.1489,
228.1594,
100.1121,
200.1645,
328.2119
] |
[
1,
0.701778093482899,
0.6866378022447289,
0.5397140829099156,
0.49421072858067766
] | 383
|
MassSpecGymID0000438
|
train
|
MassSpecGym
|
MassSpecGymID0000438
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C36H63N3O9",
"C12H19NO2",
"C12H21NO3",
"C29H50N2O8"
] |
[
682.4637,
210.1489,
228.1594,
555.364
] |
[
1,
0.5885119763831034,
0.30674760650100286,
0.1898315991504998
] | 384
|
MassSpecGymID0000439
|
train
|
MassSpecGym
|
MassSpecGymID0000439
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C6H13N",
"C12H19NO2",
"C11H21NO2",
"C9H11NO2",
"C6H11N",
"C12H21NO3"
] |
[
100.1121,
210.1489,
200.1645,
166.0863,
98.0964,
228.1594
] |
[
1,
0.3179639934035002,
0.29340430481860025,
0.20504156174308186,
0.17897494805707315,
0.17615626878153112
] | 385
|
MassSpecGymID0000440
|
train
|
MassSpecGym
|
MassSpecGymID0000440
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C12H19NO2",
"C12H21NO3",
"C29H50N2O8",
"C21H44NO9",
"C11H21NO2",
"C17H29NO5",
"C6H13N"
] |
[
210.1489,
228.1594,
555.364,
455.3089,
200.1645,
328.2119,
100.1121
] |
[
1,
0.6726458596114693,
0.3796631983009996,
0.2570332003186866,
0.22594479646818832,
0.22371868507134143,
0.20504156174308186
] | 386
|
MassSpecGymID0000441
|
train
|
MassSpecGym
|
MassSpecGymID0000441
|
[M+Na]+
|
C36H63N3O9
|
CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)CC)C)C(C)C
|
TWHBYJSVDCWICV
| null |
[
"C29H50N2O8",
"C17H29NO5",
"C36H47N2O3",
"C21H44NO9",
"C24H26N",
"C12H19NO2",
"C17H31NO6",
"C31H39N2O",
"C12H21NO3",
"C36H40",
"C24H28NO",
"C30H53N3O7",
"C36H44NO4",
"C34H52NO5",
"C35H63N3O7",
"C16H29N3O4",
"C16H18",
"C10H21NO2",
"C17H31NO5",
"C34H52N2O5",
"C23H23N2",
"C35H42N2O4",
"C31H56NO7",
"C31H42N2O7",
"C29H52N2O8",
"C24H23O",
"C12H23NO4",
"C33H47O7",
"C31H41N2O2",
"C17H31N2O4",
"C23H24N2",
"C25H52NO9",
"C23H42N2O4",
"C22H31O2",
"C29H53N3O7",
"C35H56NO4",
"C15H25NO5",
"C16H20O",
"C16H17",
"C18H34N2O5",
"C31H40NO8",
"C13H27O9",
"C16H27NO5",
"C35H43N2O4",
"C23H42N2O5",
"C36H38",
"C15H29NO4",
"C32H53N3O9",
"C11H19N3O",
"C16H29N2O6",
"C16H30N3O4",
"C35H63N3O8",
"C36H60NO3",
"C16H29NO3",
"C35H22O7",
"C35H24NO6",
"C31H57NO7"
] |
[
577.343994,
350.192749,
578.346924,
477.291962,
351.195984,
232.130157,
368.203125,
478.295288,
250.14064,
495.302246,
369.206421,
590.374756,
577.317932,
577.374512,
660.453674,
350.205444,
233.133408,
210.148193,
352.207794,
591.37854,
350.174957,
577.305176,
577.396179,
577.284363,
579.359314,
350.164429,
268.151031,
578.321533,
496.305695,
350.217285,
351.184296,
533.354492,
433.302277,
350.225555,
578.376953,
577.413818,
322.161621,
251.1436,
232.123688,
381.235107,
577.264587,
350.15506,
336.177307,
578.311157,
449.29718,
493.286896,
310.200043,
646.364868,
232.138016,
368.189575,
351.210876,
676.448425,
577.446655,
306.203278,
577.128357,
577.148804,
578.402344
] |
[
1,
0.8886054411267129,
0.527603241081781,
0.4544576107845483,
0.36044933069711754,
0.3078286536370518,
0.30711929278376504,
0.21813470608777505,
0.16229007979540833,
0.1366539424970974,
0.1317042520194394,
0.12646007275025584,
0.12322589013677279,
0.10874516081187245,
0.10696237656297658,
0.10560866441727212,
0.10482065636123446,
0.08999466650863261,
0.07482365935985756,
0.07224527666221509,
0.07152517039476383,
0.0705091483426087,
0.06972854508736002,
0.0683376177518649,
0.06750199997037125,
0.06734834816088661,
0.06720171128773433,
0.06450077518914017,
0.06347456183385593,
0.06252047664565585,
0.05766524083015695,
0.05627415037119619,
0.05620978562492478,
0.055440779215303236,
0.054704387392603165,
0.05383576877875898,
0.04837189266505912,
0.04836837809974612,
0.047606092047131954,
0.04361490570894313,
0.04243701214741679,
0.04172085809280533,
0.04171977948167991,
0.04119854366358112,
0.04081102792138419,
0.04057819611564812,
0.03966686274461342,
0.03961388645412111,
0.039232894361747005,
0.038118368275675184,
0.03772744359216511,
0.03762299828562312,
0.03742632763176211,
0.037192337920598645,
0.03593814129862589,
0.03590334246278471,
0.035774152680392024
] | 387
|
MassSpecGymID0000442
|
train
|
MassSpecGym
|
MassSpecGymID0000442
|
[M+Na]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C12H19NO2",
"C17H29NO5",
"C9H21NO",
"C10H21NO2",
"C12H21NO3",
"C5H10O3",
"C3H8O",
"C5H8O2",
"C7H15NO2",
"C12H23NO4",
"C6H13N",
"C17H31NO6"
] |
[
232.1305,
350.1922,
182.154,
210.1489,
250.1411,
141.0522,
83.0491,
123.0417,
168.0992,
268.1516,
122.094,
368.2041
] |
[
1,
0.7767254212397068,
0.5867208450362063,
0.5851247388377969,
0.4554212226060617,
0.32866093470322877,
0.3207107887178104,
0.29922839103266924,
0.24321124562815757,
0.20692136187450536,
0.18999634207005145,
0.18666429760401426
] | 388
|
MassSpecGymID0000443
|
train
|
MassSpecGym
|
MassSpecGymID0000443
|
[M+Na]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C36H63N3O9",
"C17H29NO5",
"C29H50N2O8",
"C12H19NO2",
"C24H42N2O6",
"C17H31NO6",
"C10H21NO2"
] |
[
704.4457,
350.1935,
577.3459,
232.1305,
477.2932,
368.2041,
210.1489
] |
[
1,
0.5398974717481089,
0.4380849346873275,
0.2655568300759745,
0.20150843654795203,
0.19780533359846494,
0.18595270904184216
] | 389
|
MassSpecGymID0000446
|
train
|
MassSpecGym
|
MassSpecGymID0000446
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C6H13N",
"C12H19NO2",
"C11H21NO2",
"C9H11NO2",
"C6H11N",
"C12H21NO3"
] |
[
100.1121,
210.1489,
200.1645,
166.0863,
98.0964,
228.1594
] |
[
1,
0.3200859259636387,
0.2959182657424175,
0.2086404562878446,
0.18401133117283835,
0.1797552780866253
] | 390
|
MassSpecGymID0000447
|
train
|
MassSpecGym
|
MassSpecGymID0000447
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C6H13N",
"C12H19NO2",
"C12H21NO3",
"C11H21NO2",
"C17H29NO5"
] |
[
100.1121,
210.1489,
228.1594,
200.1645,
328.2119
] |
[
1,
0.9288505961671123,
0.6652439778006262,
0.6263890085242556,
0.4351883500278931
] | 391
|
MassSpecGymID0000448
|
train
|
MassSpecGym
|
MassSpecGymID0000448
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C12H19NO2",
"C12H21NO3",
"C6H13N",
"C11H21NO2",
"C17H29NO5"
] |
[
210.1489,
228.1594,
100.1121,
200.1645,
328.2119
] |
[
1,
0.7027292437347402,
0.6871944339122662,
0.5410622237783747,
0.49572261396873957
] | 392
|
MassSpecGymID0000449
|
train
|
MassSpecGym
|
MassSpecGymID0000449
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C12H19NO2",
"C12H21NO3",
"C29H50N2O8",
"C21H44NO9",
"C11H21NO2",
"C17H29NO5",
"C6H13N"
] |
[
210.1489,
228.1594,
555.364,
455.3089,
200.1645,
328.2119,
100.1121
] |
[
1,
0.673346656633862,
0.3809027697457712,
0.2597607553114981,
0.22896995436082876,
0.2266727376637958,
0.2084484588573396
] | 393
|
MassSpecGymID0000450
|
train
|
MassSpecGym
|
MassSpecGymID0000450
|
[M+H]+
|
C36H63N3O9
|
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C36H63N3O9",
"C12H19NO2",
"C12H21NO3",
"C29H50N2O8"
] |
[
682.4637,
210.1489,
228.1594,
555.364
] |
[
1,
0.5891074859480229,
0.3097863295886376,
0.1928573825395336
] | 394
|
MassSpecGymID0000451
|
train
|
MassSpecGym
|
MassSpecGymID0000451
|
[M+Na]+
|
C36H63N3O9
|
CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)CC)C)C(C)C
|
TWHBYJSVDCWICV
|
Orbitrap
|
[
"C29H50N2O8",
"C17H29NO5",
"C36H47N2O3",
"C21H44NO9",
"C24H26N",
"C12H19NO2",
"C17H31NO6",
"C31H39N2O",
"C12H21NO3",
"C36H40",
"C24H28NO",
"C30H53N3O7",
"C36H44NO4",
"C34H52NO5",
"C35H63N3O7",
"C16H29N3O4",
"C16H18",
"C10H21NO2",
"C17H31NO5",
"C34H52N2O5",
"C23H23N2",
"C35H42N2O4",
"C31H56NO7",
"C31H42N2O7",
"C29H52N2O8",
"C24H23O",
"C12H23NO4",
"C33H47O7",
"C31H41N2O2",
"C17H31N2O4",
"C23H24N2",
"C25H52NO9",
"C23H42N2O4",
"C22H31O2",
"C29H53N3O7",
"C35H56NO4",
"C15H25NO5",
"C16H20O",
"C16H17",
"C18H34N2O5",
"C31H40NO8",
"C13H27O9",
"C16H27NO5",
"C35H43N2O4",
"C23H42N2O5",
"C36H38",
"C15H29NO4",
"C32H53N3O9",
"C11H19N3O",
"C16H29N2O6",
"C16H30N3O4",
"C35H63N3O8",
"C36H60NO3",
"C16H29NO3",
"C35H22O7",
"C35H24NO6",
"C31H57NO7"
] |
[
577.343994,
350.192749,
578.346924,
477.291962,
351.195984,
232.130157,
368.203125,
478.295288,
250.14064,
495.302246,
369.206421,
590.374756,
577.317932,
577.374512,
660.453674,
350.205444,
233.133408,
210.148193,
352.207794,
591.37854,
350.174957,
577.305176,
577.396179,
577.284363,
579.359314,
350.164429,
268.151031,
578.321533,
496.305695,
350.217285,
351.184296,
533.354492,
433.302277,
350.225555,
578.376953,
577.413818,
322.161621,
251.1436,
232.123688,
381.235107,
577.264587,
350.15506,
336.177307,
578.311157,
449.29718,
493.286896,
310.200043,
646.364868,
232.138016,
368.189575,
351.210876,
676.448425,
577.446655,
306.203278,
577.128357,
577.148804,
578.402344
] |
[
1,
0.8886054409367118,
0.5276032455799012,
0.45445761520931494,
0.36044932966868065,
0.3078286528543248,
0.30711930043642016,
0.2181346962200383,
0.16229008360185057,
0.13665392987522573,
0.13170424006663609,
0.12646008259939073,
0.12322589325917518,
0.10874515023668642,
0.10696237312365234,
0.10560865211448003,
0.10482068011571753,
0.08999465854432209,
0.07482364406335594,
0.0722452993680999,
0.07152514588610323,
0.07050917347362992,
0.06972857278850056,
0.06833764366183952,
0.06750197801736132,
0.06734836204896213,
0.06720173334402105,
0.06450078111415666,
0.06347458568697106,
0.06252046176500434,
0.0576652791424387,
0.05627414775058667,
0.05620981120520365,
0.055440745485310056,
0.05470440986903293,
0.053835743843862915,
0.048371914353197244,
0.048368409551277206,
0.04760607228664295,
0.04361486863218434,
0.04243696037538332,
0.04172080821042602,
0.04171976380324393,
0.041198574810089324,
0.0408110092363818,
0.0405781523157407,
0.039666921100815274,
0.0396138279595407,
0.03923292548657859,
0.038118306199337065,
0.03772738004773579,
0.037622947270235185,
0.037426371544161265,
0.037192348077171936,
0.03593820146816783,
0.03590330501586686,
0.035774144203628976
] | 395
|
MassSpecGymID0000486
|
train
|
MassSpecGym
|
MassSpecGymID0000486
|
[M+H]+
|
C22H23NO6
|
CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O
|
XXAVUHHKDMGGBR
|
Orbitrap
|
[
"C21H23NO5",
"C22H21NO5",
"C8H9N",
"C22H23NO6",
"C19H21NO4",
"C20H21NO3",
"C21H21NO4",
"C19H20NO4",
"C13H12O3"
] |
[
370.1649,
380.1492,
120.0808,
398.1598,
328.1543,
324.1594,
352.1543,
327.1465,
217.0859
] |
[
1,
0.4880965460216229,
0.40640517364468326,
0.4026936331284146,
0.3689663075893735,
0.36760731104690386,
0.2191986497404764,
0.2191986497404764,
0.18174991893542355
] | 428
|
MassSpecGymID0000487
|
train
|
MassSpecGym
|
MassSpecGymID0000487
|
[M+H]+
|
C22H23NO6
|
CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O
|
XXAVUHHKDMGGBR
|
Orbitrap
|
[
"C22H23NO6",
"C21H23NO5"
] |
[
398.1598,
370.1649
] |
[
1,
0.2589731010492539
] | 429
|
MassSpecGymID0000488
|
train
|
MassSpecGym
|
MassSpecGymID0000488
|
[M+H]+
|
C22H23NO6
|
CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O
|
XXAVUHHKDMGGBR
|
Orbitrap
|
[
"C11H11NO2",
"C8H9N",
"C12H13NO4",
"C9H7N",
"C7H7N",
"C8H6",
"C10H12NO2",
"C13H12O3",
"C18H15O2",
"C10H10O2",
"C11H9NO",
"C11H13NO3",
"C10H11O2",
"C9H8N",
"C13H6NO5"
] |
[
190.0863,
120.0808,
236.0917,
130.0651,
106.0651,
103.0542,
179.0941,
217.0859,
264.1145,
163.0754,
172.0757,
208.0968,
164.0832,
131.073,
257.0319
] |
[
1,
0.847182222262553,
0.659875318098378,
0.6224045206996711,
0.6044546015751434,
0.45188959293637665,
0.4395374764376676,
0.3938973916582276,
0.3809791925356884,
0.3716693935988517,
0.35654891267135724,
0.348024598442583,
0.33780780647302117,
0.33632292980573464,
0.3148000938676784
] | 430
|
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