ACCESSION: MSBNK-RIKEN-PR308694
RECORD_TITLE: Licoricesaponin H2; 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$NAME: Licoricesaponin H2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₂O₁₆
CH$EXACT_MASS: 822.942
CH$SMILES: CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
CH$LINK: INCHIKEY LPLVUJXQOOQHMX-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 7.04
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 821.39651

PK$SPLASH: splash10-00di-0001000090-29ddf323d5aba784759d
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  66.15646 18.0 1
  72.99091 26.0 1
  75.00643 50.0 2
  75.01157 27.0 1
  83.6293 27.0 1
  87.00688 30.0 1
  89.01934 17.0 1
  89.02431 29.0 1
  95.01465 18.0 1
  95.1748 20.0 1
  101.02837 25.0 1
  103.00188 68.0 2
  103.00771 28.0 1
  111.01102 18.0 1
  113.02219 387.0 12
  113.24353 27.0 1
  117.01926 142.0 4
  129.02025 26.0 1
  130.9958 24.0 1
  131.03477 121.0 4
  133.01144 30.0 1
  144.10968 27.0 1
  147.06145 30.0 1
  149.04797 33.0 1
  157.00879 20.0 1
  157.02283 20.0 1
  163.02812 22.0 1
  163.03456 20.0 1
  169.4901 18.0 1
  173.40128 19.0 1
  175.02043 217.0 7
  175.02995 88.0 3
  176.03436 20.0 1
  192.9639 21.0 1
  193.0332 848.0 26
  195.0218 25.0 1
  195.0331 19.0 1
  197.9897 25.0 1
  220.30727 19.0 1
  235.04648 85.0 3
  236.05194 46.0 1
  259.0466 26.0 1
  261.06015 32.0 1
  261.07178 56.0 2
  263.01813 24.0 1
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  275.0387 21.0 1
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  276.63455 25.0 1
  289.05859 321.0 10
  290.09595 45.0 1
  307.06421 68.0 2
  319.68311 29.0 1
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  351.05637 3475.0 105
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  627.35388 70.0 2
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  646.37299 50.0 2
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  715.41553 26.0 1
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  718.55249 41.0 1
  729.09076 18.0 1
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  761.36401 48.0 1
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  821.17114 20.0 1
  821.34241 161.0 5
  821.39557 33126.0 999
  821.46533 167.0 5
  821.58484 28.0 1
//