ACCESSION: MSBNK-RIKEN-PR304404
RECORD_TITLE: Ginsenoside Rh3; 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$NAME: Ginsenoside Rh3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₃₆H₆₀O₇
CH$EXACT_MASS: 604.869
CH$SMILES: CC(C)=CC\C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)CC1[C@@]3(C)CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]21C
CH$IUPAC: InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23+,24-,25?,26?,27?,28+,29-,30+,31-,32+,34+,35-,36+/m1/s1
CH$LINK: INCHIKEY PHLXREOMFNVWOH-WJJFPOJFSA-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 POSITIVE
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 7.631933
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 605.4411807

PK$SPLASH: splash10-0a4i-1970203000-c517d2c7b6454e519945
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  69.28874 59.0 59
  81.07484 86.0 86
  91.03934 53.0 53
  95.08585 53.0 53
  95.09193 56.0 56
  99.04689 76.0 76
  99.08199 69.0 69
  100.08669 66.0 66
  109.09582 53.0 53
  115.10881 79.0 79
  119.08224 53.0 53
  121.10173 112.0 112
  133.09976 79.0 79
  135.11687 53.0 53
  135.12418 125.0 125
  145.05037 53.0 53
  147.11118 151.0 151
  150.13919 66.0 66
  150.45515 62.0 62
  159.11819 178.0 178
  161.13005 66.0 66
  161.13864 82.0 82
  163.14862 148.0 148
  175.15573 82.0 82
  177.15994 174.0 174
  179.14825 56.0 56
  180.71584 62.0 62
  183.11415 56.0 56
  187.14012 53.0 53
  189.16484 316.0 316
  190.16611 164.0 164
  191.17896 253.0 253
  191.18672 132.0 132
  193.12318 66.0 66
  199.14865 62.0 62
  201.14604 79.0 79
  203.18007 401.0 401
  206.19504 53.0 53
  207.17387 188.0 188
  213.16588 118.0 118
  215.16162 62.0 62
  215.17664 109.0 109
  217.19875 53.0 53
  220.1801 69.0 69
  221.18761 148.0 148
  221.19525 174.0 174
  231.20587 89.0 89
  235.20543 69.0 69
  247.24002 66.0 66
  270.23032 59.0 59
  271.24063 148.0 148
  271.30106 59.0 59
  273.24838 56.0 56
  273.2594 69.0 69
  278.56439 53.0 53
  283.20816 53.0 53
  285.25677 82.0 82
  287.23038 53.0 53
  287.24118 72.0 72
  289.25275 53.0 53
  303.26639 62.0 62
  307.25427 66.0 66
  323.25934 53.0 53
  362.24191 56.0 56
  364.30896 53.0 53
  407.30679 92.0 92
  407.3483 59.0 59
  407.36353 191.0 191
  408.37949 79.0 79
  425.37955 240.0 240
  443.41324 59.0 59
  480.37744 53.0 53
  587.00012 72.0 72
  587.43347 118.0 118
  605.43713 1000.0 999
//