ACCESSION: MSBNK-RIKEN-PR308368
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: registered in RIKEN PlaSMA

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 7.035967
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 821.39650944783

PK$SPLASH: splash10-0ikc-3902000000-bb8ccb86bc95e6d967f8
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  59.01233 75.0 75
  70.03587 10.0 10
  71.0127 107.0 107
  71.01974 6.0 6
  72.99353 109.0 109
  73.02999 17.0 17
  73.99828 6.0 6
  75.00835 117.0 117
  83.01298 19.0 19
  85.02932 135.0 135
  85.03973 5.0 5
  86.03555 11.0 11
  87.00446 38.0 38
  87.01026 33.0 33
  87.04141 6.0 6
  88.01119 6.0 6
  88.01948 5.0 5
  89.02338 93.0 93
  95.01483 38.0 38
  99.00574 89.0 89
  99.01011 76.0 76
  99.01904 12.0 12
  99.0452 9.0 9
  100.01183 6.0 6
  101.02451 37.0 37
  102.0276 6.0 6
  103.00109 143.0 143
  103.03964 30.0 30
  111.01059 6.0 6
  113.02352 1000.0 999
  114.0285 39.0 39
  115.0044 42.0 42
  116.00816 10.0 10
  117.01808 56.0 56
  119.03635 13.0 13
  129.0139 14.0 14
  129.01938 32.0 32
  131.02245 6.0 6
  131.03465 111.0 111
  133.01694 20.0 20
  139.0041 5.0 5
  145.01241 5.0 5
  148.02103 5.0 5
  149.04086 5.0 5
  149.04796 6.0 6
  154.01778 5.0 5
  157.01329 114.0 114
  158.01964 9.0 9
  159.02303 5.0 5
  163.02266 24.0 24
  171.02995 7.0 7
  171.03891 5.0 5
  173.04485 9.0 9
  175.01044 8.0 8
  175.02414 298.0 298
  176.0296 9.0 9
  184.57697 5.0 5
  193.03462 640.0 639
  194.0377 54.0 54
  195.04082 8.0 8
  195.13078 6.0 6
  224.48572 5.0 5
  235.03554 5.0 5
  235.04601 16.0 16
  236.04132 9.0 9
  241.04092 6.0 6
  260.04538 6.0 6
  261.0582 24.0 24
  263.04474 11.0 11
  288.85736 5.0 5
  289.05615 132.0 132
  290.06039 12.0 12
  291.03448 16.0 16
  293.45349 5.0 5
  305.06195 7.0 7
  307.07465 6.0 6
  321.68344 5.0 5
  333.03986 17.0 17
  351.02676 5.0 5
  351.05667 610.0 609
  351.09174 6.0 6
  352.02054 9.0 9
  352.04916 19.0 19
  352.06689 29.0 29
  353.06042 9.0 9
  353.0748 8.0 8
  355.26636 7.0 7
  424.33591 12.0 12
  425.34506 55.0 55
  426.33734 9.0 9
  452.7504 6.0 6
  467.3631 5.0 5
  469.31424 11.0 11
  469.32831 17.0 17
  479.35284 9.0 9
  493.35605 5.0 5
  512.33984 5.0 5
  522.35303 8.0 8
  523.36725 5.0 5
  525.30951 5.0 5
  526.34692 5.0 5
  537.35895 7.0 7
  539.36383 43.0 43
  549.36554 8.0 8
  571.38721 6.0 6
  583.35828 14.0 14
  583.37628 22.0 22
  584.37531 5.0 5
  585.39581 5.0 5
  602.3717 7.0 7
  609.49243 5.0 5
  627.33789 11.0 11
  627.37018 25.0 25
  628.34546 6.0 6
  628.36694 6.0 6
  629.34143 5.0 5
  629.82404 5.0 5
  645.35651 39.0 39
  645.38586 16.0 16
  645.43549 5.0 5
  646.37909 11.0 11
  647.39441 5.0 5
  687.3775 12.0 12
  697.39185 20.0 20
  759.37671 15.0 15
  759.39661 8.0 8
  759.43481 6.0 6
  760.3623 5.0 5
  760.40118 10.0 10
  821.39441 48.0 48
  821.4248 9.0 9
//