ACCESSION: MSBNK-RIKEN-PR308909
RECORD_TITLE: Licoricesaponin G2; 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$NAME: Licoricesaponin G2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₂O₁₇
CH$EXACT_MASS: 838.941
CH$SMILES: O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(O)C(O)C7(O)
CH$IUPAC: InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)
CH$LINK: INCHIKEY WBQVRPYEEYUEBQ-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 6.34
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 837.39142

PK$SPLASH: splash10-000i-0001000090-d7f49b0d052a260fcaa2
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  56.574 22.0 1
  56.99348 18.0 1
  59.01514 21.0 1
  71.01343 42.0 2
  72.98802 19.0 1
  72.99249 24.0 1
  75.00394 20.0 1
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  85.02541 21.0 1
  87.00392 20.0 1
  89.02144 37.0 1
  89.02728 22.0 1
  103.00526 98.0 4
  113.02028 264.0 10
  113.02569 303.0 11
  115.00386 48.0 2
  115.12801 19.0 1
  117.01759 18.0 1
  131.02701 19.0 1
  131.03528 130.0 5
  133.0155 45.0 2
  137.02155 20.0 1
  149.92413 41.0 1
  157.01395 19.0 1
  158.01955 46.0 2
  159.02254 44.0 2
  163.02097 50.0 2
  166.2308 18.0 1
  175.02367 293.0 11
  176.02168 25.0 1
  176.03 20.0 1
  180.26561 18.0 1
  183.02786 23.0 1
  193.03345 1052.0 38
  194.04425 19.0 1
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  221.68312 21.0 1
  235.03474 18.0 1
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  236.06786 25.0 1
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  261.05771 86.0 3
  262.05939 21.0 1
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  307.05655 44.0 2
  307.08615 20.0 1
  333.04575 77.0 3
  344.7908 19.0 1
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  837.38849 27658.0 999
  837.45929 242.0 9
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//