ACCESSION: MSBNK-RIKEN-PR304398
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$SPLASH: splash10-0a4i-0220319000-dc9a7f55aa34cd8d12fb
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  71.04748 37.0 37
  95.08594 30.0 30
  99.07523 32.0 32
  99.08199 28.0 28
  107.08516 32.0 32
  109.03057 32.0 32
  125.12442 28.0 28
  131.08788 34.0 34
  133.09882 28.0 28
  139.10498 28.0 28
  164.15558 41.0 41
  174.09898 36.0 36
  174.13547 28.0 28
  180.18179 28.0 28
  189.15982 32.0 32
  189.17111 32.0 32
  190.16469 37.0 37
  191.07643 28.0 28
  191.17267 28.0 28
  197.17188 28.0 28
  203.17783 114.0 114
  205.2058 37.0 37
  217.19553 71.0 71
  221.18246 28.0 28
  228.18805 28.0 28
  231.21014 53.0 53
  257.22214 32.0 32
  285.26227 28.0 28
  366.33087 34.0 34
  407.32025 34.0 34
  407.3324 28.0 28
  407.3533 34.0 34
  407.37357 181.0 181
  408.36536 28.0 28
  408.40717 28.0 28
  409.38748 34.0 34
  425.36554 36.0 36
  425.39999 82.0 82
  426.32993 36.0 36
  426.34918 30.0 30
  426.39142 28.0 28
  443.38788 36.0 36
  496.33344 28.0 28
  549.36829 28.0 28
  587.39667 30.0 30
  587.41656 57.0 57
  587.44177 36.0 36
  588.42255 37.0 37
  588.44379 130.0 130
  605.4325 638.0 637
  605.4519 1000.0 999
//