ACCESSION: MSBNK-RIKEN-PR308682
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: Annotation level-1

CH$NAME: Ginsenoside Re
CH$COMPOUND_CLASS: Triterpenoids
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.79
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 991.54832

PK$SPLASH: splash10-0002-0000000009-7d109ee7891b0d556878
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  89.02363 42.0 4
  101.01924 21.0 2
  101.02545 33.0 3
  101.27048 20.0 2
  113.02316 42.0 4
  119.02618 20.0 2
  119.03745 23.0 2
  131.02963 18.0 2
  133.04909 18.0 2
  143.03023 18.0 2
  145.05051 20.0 2
  159.0257 75.0 7
  161.04344 76.0 8
  161.05057 30.0 3
  163.05942 20.0 2
  176.03384 21.0 2
  179.0578 137.0 14
  181.05827 30.0 3
  205.07539 18.0 2
  317.76379 18.0 2
  342.79279 39.0 4
  355.20346 19.0 2
  404.94122 20.0 2
  412.31461 21.0 2
  473.12219 21.0 2
  475.35696 33.0 3
  475.39764 58.0 6
  475.41086 34.0 3
  476.38815 18.0 2
  477.09518 20.0 2
  484.44797 20.0 2
  484.48819 20.0 2
  517.48486 21.0 2
  591.14252 26.0 3
  619.43213 72.0 7
  620.43024 18.0 2
  620.45349 18.0 2
  637.40912 158.0 16
  637.4411 71.0 7
  637.4613 30.0 3
  637.4953 18.0 2
  638.41724 24.0 2
  638.44904 63.0 6
  639.43976 20.0 2
  651.7547 18.0 2
  660.8504 27.0 3
  690.45697 23.0 2
  765.45093 18.0 2
  765.49365 56.0 6
  767.44293 20.0 2
  772.11963 32.0 3
  781.47644 24.0 2
  782.4646 24.0 2
  783.48718 204.0 20
  784.44867 19.0 2
  784.4646 62.0 6
  784.50073 88.0 9
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  786.49384 18.0 2
  799.47144 79.0 8
  799.50055 57.0 6
  800.4649 46.0 5
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  804.78882 23.0 2
  805.09821 19.0 2
  808.88477 21.0 2
  834.18408 26.0 3
  945.54309 9995.0 999
  945.73273 18.0 2
  946.33344 42.0 4
  946.54706 4978.0 498
  946.617 50.0 5
  946.98853 18.0 2
  947.54871 1253.0 125
  947.6535 20.0 2
  948.51923 36.0 4
  948.55255 193.0 19
  949.56342 41.0 4
  949.83325 22.0 2
  991.54858 4143.0 414
  991.62177 18.0 2
//