ACCESSION: MSBNK-RIKEN-PR308398
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$SPLASH: splash10-01ti-3900706000-80f36e77ac36b7f2670c
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.99947 21.0 21
  71.01212 226.0 226
  71.4903 22.0 22
  73.02811 36.0 36
  75.0109 18.0 18
  81.03619 17.0 17
  82.74393 34.0 34
  83.00916 20.0 20
  85.03037 16.0 16
  89.01613 18.0 18
  89.02363 124.0 124
  99.01113 62.0 62
  101.02219 255.0 255
  102.02957 16.0 16
  103.02921 27.0 27
  113.02263 206.0 206
  113.13337 16.0 16
  119.03429 66.0 66
  129.0148 17.0 17
  131.0352 39.0 39
  141.01976 19.0 19
  143.03522 99.0 99
  159.02582 44.0 44
  159.03358 17.0 17
  160.87556 23.0 23
  161.04532 731.0 730
  161.18115 33.0 33
  162.04272 20.0 20
  163.04726 52.0 52
  253.31543 16.0 16
  349.28436 17.0 17
  391.28522 16.0 16
  475.37878 1000.0 999
  476.38394 329.0 329
  477.38846 53.0 53
  485.36774 27.0 27
  546.38495 27.0 27
  553.33124 22.0 22
  591.68982 17.0 17
  637.42157 493.0 493
  637.44031 217.0 217
  638.3913 17.0 17
  638.43164 270.0 270
  638.45801 55.0 55
  639.43793 36.0 36
  639.46826 16.0 16
  639.51196 20.0 20
  640.43854 18.0 18
  641.46442 22.0 22
  683.42188 35.0 35
  683.45178 40.0 40
//