MassBank Record: MSBNK-RIKEN-PR308527
ACCESSION: MSBNK-RIKEN-PR308527
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-8910000202-ecec31ae710c13a177b7
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
52.55347 12.0 12
52.76561 10.0 10
59.0153 14.0 14
59.01895 8.0 8
71.01277 91.0 91
73.02924 25.0 25
76.82996 9.0 9
77.02357 10.0 10
85.027 8.0 8
87.00562 18.0 18
89.0234 281.0 281
90.02702 19.0 19
99.0498 8.0 8
101.02261 166.0 166
101.03463 9.0 9
102.02469 20.0 20
113.02146 111.0 111
113.02885 23.0 23
114.02638 8.0 8
115.03032 11.0 11
116.02547 8.0 8
117.01469 16.0 16
119.03293 72.0 72
119.03965 19.0 19
125.02127 27.0 27
126.03436 12.0 12
129.01257 10.0 10
131.0322 216.0 216
131.69257 11.0 11
132.03131 8.0 8
132.60916 13.0 13
143.03474 39.0 39
146.48563 16.0 16
149.04443 1000.0 999
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150.04378 38.0 38
151.04259 13.0 13
159.02896 35.0 35
160.03125 9.0 9
161.03561 24.0 24
161.04504 125.0 125
163.05193 9.0 9
179.05437 15.0 15
179.06105 16.0 16
191.05394 190.0 190
191.06651 11.0 11
197.7455 8.0 8
215.05702 8.0 8
216.99902 21.0 21
221.0665 95.0 95
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251.07991 43.0 43
275.07901 27.0 27
276.15894 8.0 8
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459.36533 9.0 9
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987.9267 8.0 8
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1078.64307 74.0 74
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1079.57922 123.0 123
1079.61536 76.0 76
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//