ACCESSION: MSBNK-RIKEN-PR304396
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$SPLASH: splash10-0a4l-1941101000-23c4c90e4926e53ebb68
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  81.07064 117.0 117
  93.07354 128.0 128
  95.08334 111.0 111
  95.09361 111.0 111
  99.08293 183.0 183
  105.0734 117.0 117
  107.09254 89.0 89
  109.09957 483.0 483
  119.08309 100.0 100
  123.11609 106.0 106
  125.13137 106.0 106
  146.92299 94.0 94
  147.11142 94.0 94
  147.1194 122.0 122
  149.13907 111.0 111
  159.11391 94.0 94
  161.13358 228.0 228
  162.1355 111.0 111
  175.15431 117.0 117
  179.18253 89.0 89
  187.14145 89.0 89
  189.16464 294.0 294
  191.18024 1000.0 999
  192.17709 111.0 111
  192.20294 94.0 94
  197.13628 89.0 89
  201.15625 89.0 89
  203.18497 117.0 117
  205.19299 89.0 89
  207.17467 139.0 139
  215.18408 89.0 89
  216.19009 100.0 100
  217.20142 183.0 183
  218.19063 89.0 89
  221.19049 183.0 183
  229.12088 89.0 89
  229.20782 94.0 94
  245.22868 89.0 89
  271.24832 94.0 94
  283.24417 89.0 89
  285.27304 94.0 94
  286.2627 133.0 133
  302.01501 117.0 117
  309.25687 100.0 100
  315.26517 111.0 111
  338.30032 94.0 94
  355.30264 122.0 122
  407.34589 194.0 194
  408.38992 139.0 139
  426.67624 111.0 111
  461.13495 94.0 94
  472.38278 100.0 100
  605.44348 589.0 588
//