ACCESSION: MSBNK-RIKEN-PR308414
RECORD_TITLE: Ginsenoside Rh1; 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$NAME: Ginsenoside Rh1
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₃₆H₆₂O₉
CH$EXACT_MASS: 638.883
CH$SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3
CH$LINK: INCHIKEY RAQNTCRNSXYLAH-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 6.292917
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 683.437586404

PK$SPLASH: splash10-01ti-2900505000-2f48d284f43effe48a45
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  55.01412 21.0 21
  59.01236 38.0 38
  59.0169 17.0 17
  68.67064 21.0 21
  71.01227 158.0 158
  72.01495 19.0 19
  73.02718 119.0 119
  83.01279 65.0 65
  85.02737 40.0 40
  89.01831 20.0 20
  89.02405 58.0 58
  99.00751 36.0 36
  99.04875 27.0 27
  101.02317 425.0 425
  102.02428 26.0 26
  103.03931 19.0 19
  113.02261 169.0 169
  113.03321 42.0 42
  114.02719 39.0 39
  115.03028 21.0 21
  119.03232 20.0 20
  127.02892 20.0 20
  129.02011 91.0 91
  138.47383 21.0 21
  143.03445 40.0 40
  143.04251 37.0 37
  151.08638 28.0 28
  159.0269 145.0 145
  159.0345 64.0 64
  160.02972 117.0 117
  161.04401 1000.0 999
  162.04822 39.0 39
  162.16711 24.0 24
  229.38683 25.0 25
  391.27768 18.0 18
  421.12784 24.0 24
  475.38174 887.0 886
  475.40829 49.0 49
  476.37622 212.0 212
  476.39029 245.0 245
  477.375 133.0 133
  477.40182 37.0 37
  518.37982 21.0 21
  545.37537 17.0 17
  621.37067 19.0 19
  637.43146 620.0 619
  637.45349 143.0 143
  638.39282 25.0 25
  638.42828 282.0 282
  638.46326 48.0 48
  638.79657 17.0 17
  639.44006 78.0 78
  683.43915 175.0 175
//