ACCESSION: MSBNK-RIKEN-PR305338
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$SPLASH: splash10-0w2i-2900102000-dc8aae40824a2e2ab0b9
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  57.02961 10.0 10
  59.01146 109.0 109
  59.01695 27.0 27
  60.01614 18.0 18
  71.01234 210.0 210
  73.02599 34.0 34
  73.03025 32.0 32
  74.03748 9.0 9
  78.08881 10.0 10
  85.02924 133.0 133
  86.03356 10.0 10
  87.00911 12.0 12
  87.04278 23.0 23
  89.02319 577.0 576
  95.01648 21.0 21
  95.03132 14.0 14
  97.026 9.0 9
  99.00721 18.0 18
  99.0439 11.0 11
  101.02294 1000.0 999
  102.02543 34.0 34
  102.21342 9.0 9
  103.03986 216.0 216
  103.78963 9.0 9
  109.72311 9.0 9
  112.00542 12.0 12
  113.02306 476.0 476
  114.03068 9.0 9
  119.03445 527.0 526
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  127.03754 21.0 21
  129.26338 9.0 9
  131.03333 130.0 130
  131.04527 9.0 9
  132.0453 10.0 10
  143.03456 270.0 270
  144.03725 10.0 10
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  149.04395 56.0 56
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  159.04056 16.0 16
  160.02936 9.0 9
  161.02075 10.0 10
  161.0448 607.0 606
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  179.05293 120.0 120
  179.06004 42.0 42
  181.06667 9.0 9
  205.07008 49.0 49
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  619.41962 93.0 93
  620.3963 30.0 30
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  947.5285 12.0 12
  947.59186 10.0 10
//