ACCESSION: MSBNK-RIKEN-PR308366
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$SPLASH: splash10-0ikc-1902000000-18683042d362db946ed4
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  59.00872 10.0 10
  59.01365 16.0 16
  68.99681 9.0 9
  71.01336 117.0 117
  72.01547 6.0 6
  72.99212 56.0 56
  73.02892 20.0 20
  75.00845 82.0 82
  83.01398 18.0 18
  85.02879 99.0 99
  87.00786 33.0 33
  89.02362 71.0 71
  90.02583 7.0 7
  95.01503 29.0 29
  96.018 5.0 5
  97.02473 6.0 6
  99.00902 102.0 102
  100.00997 6.0 6
  101.02422 30.0 30
  102.03168 6.0 6
  103.00308 147.0 147
  103.03994 14.0 14
  104.00371 5.0 5
  108.04945 5.0 5
  112.01148 14.0 14
  113.02395 1000.0 999
  113.97352 6.0 6
  114.0284 58.0 58
  115.00204 64.0 64
  116.99869 6.0 6
  117.01465 23.0 23
  117.02122 24.0 24
  127.0328 7.0 7
  129.02 44.0 44
  129.68752 7.0 7
  131.0351 186.0 186
  132.28345 6.0 6
  133.0126 49.0 49
  139.00156 8.0 8
  139.009 8.0 8
  143.0336 10.0 10
  145.00986 11.0 11
  147.02731 5.0 5
  149.0434 12.0 12
  152.0087 6.0 6
  157.01172 59.0 59
  157.01775 24.0 24
  163.02234 14.0 14
  170.57469 6.0 6
  171.02563 8.0 8
  174.01486 6.0 6
  175.0257 276.0 276
  176.02682 28.0 28
  177.12633 5.0 5
  178.18172 5.0 5
  184.47305 7.0 7
  193.01601 6.0 6
  193.03496 926.0 925
  194.03821 96.0 96
  195.03029 10.0 10
  195.04259 8.0 8
  205.18047 5.0 5
  206.59097 7.0 7
  210.14876 6.0 6
  211.0273 7.0 7
  235.04283 56.0 56
  235.05748 6.0 6
  236.05351 9.0 9
  245.47758 6.0 6
  259.04617 6.0 6
  261.04971 12.0 12
  261.06366 6.0 6
  265.04828 12.0 12
  272.05072 6.0 6
  275.02988 10.0 10
  275.05115 11.0 11
  289.05539 102.0 102
  290.05991 14.0 14
  291.02679 8.0 8
  293.04288 6.0 6
  307.07199 27.0 27
  320.32434 6.0 6
  331.61487 7.0 7
  333.03516 13.0 13
  333.0545 8.0 8
  334.04385 7.0 7
  334.06262 6.0 6
  350.95694 7.0 7
  351.05661 815.0 814
  352.05933 85.0 85
  353.06424 37.0 37
  360.31708 7.0 7
  421.27344 8.0 8
  437.3103 31.0 31
  438.31149 8.0 8
  441.3187 6.0 6
  451.8721 6.0 6
  469.95291 6.0 6
  485.31775 56.0 56
  485.3342 21.0 21
  485.42551 7.0 7
  486.34317 10.0 10
  525.34406 7.0 7
  527.32074 10.0 10
  527.34979 6.0 6
  541.30859 14.0 14
  555.33466 16.0 16
  567.33411 7.0 7
  581.34991 8.0 8
  582.34467 5.0 5
  599.33478 8.0 8
  599.36029 44.0 44
  600.34729 7.0 7
  600.36298 14.0 14
  643.35413 19.0 19
  644.3623 12.0 12
  661.34528 23.0 23
  661.36523 23.0 23
  661.40564 8.0 8
  662.36072 8.0 8
  696.23218 8.0 8
  703.79395 6.0 6
  704.36914 5.0 5
  713.38269 10.0 10
  714.409 6.0 6
  775.39459 13.0 13
  776.40247 9.0 9
  837.38751 60.0 60
  837.41748 27.0 27
//