MassBank Record: MSBNK-RIKEN-PR308397
ACCESSION: MSBNK-RIKEN-PR308397
RECORD_TITLE: Ginsenoside F3; 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$NAME: Ginsenoside F3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C41H70O13
CH$EXACT_MASS: 770.998
CH$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C
CH$IUPAC: InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3
CH$LINK: INCHIKEY
HJRVLGWTJSLQIG-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.1149
AC$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$FOCUSED_ION: PRECURSOR_M/Z 815.479845104
PK$SPLASH: splash10-0002-0930000300-166c1b81320db714a0bb
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
59.01207 7.0 7
71.01149 25.0 25
73.02672 9.0 9
89.02344 108.0 108
101.02297 132.0 132
113.02351 38.0 38
119.03401 28.0 28
125.01463 5.0 5
125.02536 35.0 35
126.02366 7.0 7
131.03462 148.0 148
143.03017 7.0 7
143.03836 8.0 8
148.95602 6.0 6
149.04515 1000.0 999
150.04807 57.0 57
151.04802 6.0 6
161.04529 35.0 35
191.05661 110.0 110
192.05717 13.0 13
221.06604 90.0 90
222.07173 8.0 8
233.0641 18.0 18
246.66269 5.0 5
251.07222 20.0 20
251.08298 15.0 15
275.07651 7.0 7
281.08694 13.0 13
293.08707 303.0 303
294.08969 57.0 57
295.09265 10.0 10
311.09775 67.0 67
312.09232 9.0 9
637.42053 15.0 15
769.47595 446.0 446
770.47028 119.0 119
770.49054 61.0 61
770.5274 8.0 8
770.66541 5.0 5
771.47607 55.0 55
771.51776 12.0 12
772.47162 5.0 5
815.47516 6.0 6
//