MassBank Record: MSBNK-RIKEN-PR308660
ACCESSION: MSBNK-RIKEN-PR308660
RECORD_TITLE: Ginsenoside Rh2 (S-FORM); 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: Annotation level-1
CH$NAME: Ginsenoside Rh2 (S-FORM)
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C36H62O8
CH$EXACT_MASS: 622.884
CH$SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3
CH$LINK: INCHIKEY
CKUVNOCSBYYHIS-UHFFFAOYSA-N
AC$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 +3.00 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$CHROMATOGRAPHY: RETENTION_TIME 9.84
AC$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$FOCUSED_ION: PRECURSOR_M/Z 667.44267
PK$SPLASH: splash10-014i-0000009000-f165198b8055d800d02e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
71.01189 16.0 1
101.02912 42.0 3
113.02097 16.0 1
143.03404 35.0 2
159.02457 17.0 1
160.03595 27.0 2
160.87582 25.0 2
161.05077 17.0 1
161.17761 18.0 1
229.67513 20.0 1
252.58305 26.0 2
264.19012 16.0 1
271.83505 33.0 2
298.07587 18.0 1
318.94867 22.0 1
321.46326 17.0 1
328.04938 18.0 1
329.42307 20.0 1
336.55981 24.0 1
339.99017 22.0 1
342.16031 21.0 1
344.11368 20.0 1
374.11661 20.0 1
403.80371 20.0 1
423.50381 33.0 2
437.74893 20.0 1
444.92505 41.0 3
447.69147 37.0 2
459.39139 33.0 2
460.38855 24.0 1
465.32852 16.0 1
504.69077 32.0 2
566.53687 21.0 1
595.41248 16.0 1
621.43555 282.0 17
622.42352 71.0 4
622.46338 33.0 2
652.40118 18.0 1
667.3324 19.0 1
667.34399 49.0 3
667.44238 16290.0 999
667.50177 36.0 2
//