MassBank Record: MSBNK-RIKEN-PR308511
ACCESSION: MSBNK-RIKEN-PR308511
RECORD_TITLE: Ginsenoside Rb3; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Ginsenoside Rb3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C53H90O22
CH$EXACT_MASS: 1079.281
CH$SMILES: CCC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C2CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H90O22/c1-8-23(2)10-9-15-53(7,75-48-44(67)40(63)38(61)31(72-48)22-69-46-42(65)35(58)28(57)21-68-46)25-13-16-52(6)24-11-12-32-50(3,4)33(14-17-51(32,5)26(24)18-27(56)34(25)52)73-49-45(41(64)37(60)30(20-55)71-49)74-47-43(66)39(62)36(59)29(19-54)70-47/h10,24-49,54-67H,8-9,11-22H2,1-7H3
CH$LINK: INCHIKEY
SNPYJWZTTUVUIS-UHFFFAOYSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.186333
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1123.59057785183
PK$SPLASH: splash10-004j-7900001201-79cb7eb6a04ad880cffd
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
59.01169 26.0 26
59.01594 22.0 22
71.01199 30.0 30
83.01614 8.0 8
85.02894 20.0 20
89.02254 242.0 242
89.69515 17.0 17
90.02639 8.0 8
97.03172 10.0 10
101.02425 232.0 232
101.03505 28.0 28
102.03078 10.0 10
102.65228 8.0 8
107.03876 10.0 10
113.02311 109.0 109
114.03078 8.0 8
119.02889 22.0 22
119.03832 10.0 10
120.03755 19.0 19
121.04427 9.0 9
125.02326 42.0 42
131.03488 141.0 141
137.03735 8.0 8
143.03571 47.0 47
143.0461 11.0 11
144.02534 8.0 8
145.03961 17.0 17
148.47652 7.0 7
149.04555 1000.0 999
149.08005 11.0 11
150.04913 27.0 27
159.02585 8.0 8
159.0361 7.0 7
161.04213 175.0 175
179.05099 48.0 48
180.05664 9.0 9
191.05237 156.0 156
192.0551 7.0 7
194.43552 7.0 7
212.06018 8.0 8
221.06384 65.0 65
221.84151 9.0 9
233.06111 9.0 9
239.08087 10.0 10
251.07678 9.0 9
263.07297 8.0 8
293.08972 65.0 65
294.08713 20.0 20
294.10086 10.0 10
311.09561 9.0 9
322.08963 11.0 11
337.17014 10.0 10
390.14185 8.0 8
426.08731 7.0 7
459.39066 29.0 29
460.39059 7.0 7
478.56375 9.0 9
520.55518 10.0 10
551.98145 8.0 8
621.40045 9.0 9
621.4375 120.0 120
622.43195 41.0 41
623.62415 7.0 7
625.46484 9.0 9
625.48236 8.0 8
625.54883 8.0 8
625.93738 19.0 19
643.39001 7.0 7
683.56689 13.0 13
693.45782 8.0 8
711.48706 8.0 8
723.19818 9.0 9
732.14014 16.0 16
733.74817 7.0 7
743.42883 8.0 8
753.48755 7.0 7
765.43976 24.0 24
765.47565 32.0 32
767.48682 11.0 11
771.68994 7.0 7
772.98798 14.0 14
783.47595 150.0 150
783.5022 120.0 120
784.44263 7.0 7
784.4895 110.0 110
784.51862 38.0 38
785.48431 41.0 41
785.5177 11.0 11
786.2337 7.0 7
786.5022 10.0 10
825.18024 8.0 8
876.84863 11.0 11
915.49493 22.0 22
915.53992 86.0 86
916.51562 18.0 18
916.7995 7.0 7
917.5647 19.0 19
918.53717 7.0 7
928.39233 8.0 8
945.47595 7.0 7
945.54059 131.0 131
945.59692 18.0 18
946.20685 8.0 8
946.51166 14.0 14
946.56226 61.0 61
946.66028 7.0 7
947.52917 10.0 10
947.55585 8.0 8
950.52747 12.0 12
962.58356 7.0 7
979.16504 7.0 7
1005.14069 7.0 7
1068.91907 7.0 7
1071.75183 8.0 8
1077.5697 368.0 368
1077.60339 347.0 347
1077.71008 7.0 7
1078.57678 305.0 305
1078.61462 237.0 237
1079.11584 9.0 9
1079.55396 36.0 36
1079.59888 73.0 73
1079.64697 7.0 7
1080.60278 62.0 62
1081.57336 8.0 8
1112.60522 7.0 7
//