ACCESSION: MSBNK-RIKEN-PR305324
RECORD_TITLE: Ginsenoside Re; 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$NAME: Ginsenoside Re
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₈₂O₁₈
CH$EXACT_MASS: 947.166
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3
CH$LINK: INCHIKEY PWAOOJDMFUQOKB-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 4.79045
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 991.54831865183

PK$SPLASH: splash10-0imr-3900201000-2a5bdceb9981d05a11d9
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  59.01269 166.0 166
  60.0148 12.0 12
  67.98007 10.0 10
  71.0117 247.0 247
  72.01504 21.0 21
  73.0207 11.0 11
  73.02872 67.0 67
  81.0293 25.0 25
  83.00759 11.0 11
  83.01511 11.0 11
  85.02834 70.0 70
  87.00919 40.0 40
  88.01332 11.0 11
  88.04601 12.0 12
  88.57162 10.0 10
  88.72584 11.0 11
  89.02333 758.0 757
  89.28814 10.0 10
  91.15202 11.0 11
  96.99869 15.0 15
  97.03157 28.0 28
  99.00826 43.0 43
  101.02288 1000.0 999
  102.02513 20.0 20
  103.03837 205.0 205
  109.02707 14.0 14
  109.03294 17.0 17
  113.0228 614.0 613
  115.04024 25.0 25
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  125.02176 11.0 11
  127.03784 10.0 10
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  129.01517 14.0 14
  129.02058 10.0 10
  131.02837 22.0 22
  131.03687 49.0 49
  143.03403 228.0 228
  144.03442 19.0 19
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  179.05382 229.0 229
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//