ACCESSION: MSBNK-RIKEN-PR308385
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: registered in RIKEN PlaSMA

CH$NAME: Licoricesaponin G2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₂O₁₇
CH$EXACT_MASS: 838.941
CH$SMILES: CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.33905
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 837.39142404783

PK$SPLASH: splash10-0w2c-2902000000-31eb6db804be2c0468dd
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  52.91519 6.0 6
  55.81451 6.0 6
  57.03344 5.0 5
  58.03874 7.0 7
  59.01291 44.0 44
  59.01831 13.0 13
  71.01285 154.0 154
  72.92454 5.0 5
  72.99163 81.0 81
  73.03015 33.0 33
  75.00764 43.0 43
  75.01135 13.0 13
  85.02958 143.0 143
  87.00626 43.0 43
  89.02422 103.0 103
  95.013 44.0 44
  96.01758 7.0 7
  97.02773 9.0 9
  99.00797 118.0 118
  101.02454 79.0 79
  103.00272 180.0 180
  103.03936 21.0 21
  109.02402 6.0 6
  111.00941 13.0 13
  112.01331 6.0 6
  113.02383 1000.0 999
  114.02266 18.0 18
  114.02708 40.0 40
  114.03909 7.0 7
  115.00262 69.0 69
  115.02628 11.0 11
  116.01236 6.0 6
  117.01884 41.0 41
  117.02495 10.0 10
  119.03938 12.0 12
  121.03233 5.0 5
  121.20147 6.0 6
  126.85683 5.0 5
  129.02217 34.0 34
  131.00818 8.0 8
  131.03511 130.0 130
  132.04317 9.0 9
  133.01529 42.0 42
  137.01859 7.0 7
  139.0038 14.0 14
  142.02008 6.0 6
  143.03619 6.0 6
  149.0424 14.0 14
  149.05121 10.0 10
  157.01405 52.0 52
  157.02095 35.0 35
  158.01379 7.0 7
  158.02202 12.0 12
  159.02139 5.0 5
  159.14366 9.0 9
  163.0258 23.0 23
  164.02512 10.0 10
  172.77882 11.0 11
  173.04999 24.0 24
  175.02538 310.0 310
  176.02756 20.0 20
  177.03226 20.0 20
  193.03563 620.0 619
  194.03914 55.0 55
  195.0403 11.0 11
  235.0443 37.0 37
  262.06949 6.0 6
  263.04663 17.0 17
  267.92319 6.0 6
  271.02518 6.0 6
  271.04742 10.0 10
  273.97598 5.0 5
  275.03369 7.0 7
  289.05872 52.0 52
  297.29633 5.0 5
  304.0538 7.0 7
  307.07156 23.0 23
  351.01892 12.0 12
  351.05719 762.0 761
  352.06033 119.0 119
  352.0842 10.0 10
  353.06024 11.0 11
  353.07172 24.0 24
  437.31253 5.0 5
  453.32373 6.0 6
  468.29657 6.0 6
  472.82013 5.0 5
  485.30896 5.0 5
  485.332 31.0 31
  571.36108 6.0 6
  599.3623 13.0 13
  599.38434 11.0 11
  600.34564 8.0 8
  600.3844 11.0 11
  643.34821 27.0 27
  644.35083 14.0 14
  644.37878 9.0 9
  661.33514 27.0 27
  661.35913 21.0 21
  661.38397 9.0 9
  662.37756 6.0 6
  703.3808 10.0 10
  775.39514 10.0 10
  776.38733 6.0 6
  776.44635 13.0 13
  777.36304 5.0 5
  837.3714 26.0 26
  837.42194 22.0 22
//