ACCESSION: MSBNK-RIKEN-PR310402
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 POSITIVE
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 7.03
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 823.41106

PK$SPLASH: splash10-0udi-0000900010-5101df6d4eabbfe72098
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  95.08321 18.0 2
  96.29977 17.0 2
  121.10146 20.0 2
  123.11365 18.0 2
  131.09152 18.0 2
  141.01654 17.0 2
  147.11642 20.0 2
  149.12769 18.0 2
  157.08745 20.0 2
  160.1207 24.0 2
  163.14612 17.0 2
  165.1152 31.0 3
  165.13219 24.0 2
  167.04482 21.0 2
  175.1481 18.0 2
  175.16583 30.0 3
  176.15147 24.0 2
  182.3382 20.0 2
  186.52667 37.0 3
  187.14842 19.0 2
  189.16635 138.0 13
  192.18715 20.0 2
  201.16681 40.0 4
  205.15382 17.0 2
  210.15921 24.0 2
  214.1609 20.0 2
  217.16112 43.0 4
  217.17178 20.0 2
  217.19006 19.0 2
  218.16537 17.0 2
  220.17796 20.0 2
  221.15558 17.0 2
  231.16602 43.0 4
  231.18086 23.0 2
  235.15672 34.0 3
  235.17003 94.0 9
  235.1846 23.0 2
  236.17908 35.0 3
  239.21536 17.0 2
  241.19106 17.0 2
  244.22321 20.0 2
  244.80376 20.0 2
  245.19142 44.0 4
  246.21936 19.0 2
  248.16275 19.0 2
  249.07552 33.0 3
  254.9595 31.0 3
  261.15616 44.0 4
  263.05042 25.0 2
  263.16507 40.0 4
  267.00473 17.0 2
  267.2103 20.0 2
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  271.1713 21.0 2
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  302.853 45.0 4
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  453.29761 119.0 11
  453.3371 10592.0 999
  453.43808 18.0 2
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  454.34149 3825.0 361
  455.29492 19.0 2
  455.34067 811.0 76
  455.57001 17.0 2
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  464.81021 35.0 3
  471.31836 33.0 3
  471.34766 448.0 42
  472.34637 101.0 10
  472.36633 90.0 8
  473.35077 20.0 2
  473.49002 18.0 2
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  474.64233 36.0 3
  499.80289 18.0 2
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  506.47803 17.0 2
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  580.58234 20.0 2
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  647.37793 962.0 91
  647.40137 293.0 28
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  649.36688 17.0 2
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  823.22174 17.0 2
  823.354 91.0 9
  823.41345 3063.0 289
//