ACCESSION: MSBNK-RIKEN-PR308347
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$SPLASH: splash10-0w2c-2902000000-2ed7f843edd6d481f332
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  59.012 22.0 22
  59.01561 16.0 16
  68.48131 5.0 5
  71.00999 55.0 55
  71.01427 75.0 75
  72.9923 89.0 89
  73.0297 11.0 11
  75.00476 35.0 35
  75.00983 56.0 56
  76.01399 5.0 5
  85.02874 130.0 130
  87.00591 30.0 30
  89.02373 126.0 126
  95.0136 49.0 49
  99.00813 89.0 89
  99.04518 5.0 5
  100.01328 9.0 9
  101.02557 56.0 56
  103.00303 185.0 185
  103.03883 11.0 11
  103.9943 6.0 6
  104.00506 16.0 16
  109.26504 7.0 7
  111.00842 5.0 5
  111.0162 12.0 12
  113.02389 1000.0 999
  114.02595 67.0 67
  114.03918 5.0 5
  115.0024 73.0 73
  115.02837 9.0 9
  116.0036 8.0 8
  116.00873 25.0 25
  117.01182 11.0 11
  117.01878 53.0 53
  125.02153 10.0 10
  126.42869 6.0 6
  129.0168 27.0 27
  129.02803 9.0 9
  131.03436 176.0 176
  132.03188 7.0 7
  132.03928 12.0 12
  133.01114 23.0 23
  133.01973 7.0 7
  141.01871 10.0 10
  143.03706 7.0 7
  149.04086 16.0 16
  157.01411 102.0 102
  158.0163 9.0 9
  163.02802 20.0 20
  169.01074 5.0 5
  175.00008 5.0 5
  175.02374 262.0 262
  175.92125 5.0 5
  176.02367 8.0 8
  176.03122 18.0 18
  186.19484 5.0 5
  193.03453 733.0 732
  193.05463 7.0 7
  194.02792 8.0 8
  194.03928 25.0 25
  207.97952 6.0 6
  226.32509 11.0 11
  229.19536 9.0 9
  235.04192 35.0 35
  235.05112 22.0 22
  236.05128 5.0 5
  238.44025 5.0 5
  259.04572 8.0 8
  261.06116 27.0 27
  262.05978 13.0 13
  266.48682 6.0 6
  275.03232 8.0 8
  281.23456 6.0 6
  289.0506 61.0 61
  290.05554 5.0 5
  307.06424 11.0 11
  307.07605 9.0 9
  351.05408 790.0 789
  352.04633 32.0 32
  352.06146 105.0 105
  353.0546 8.0 8
  353.07104 9.0 9
  410.33017 7.0 7
  436.24713 6.0 6
  437.29819 5.0 5
  441.32629 7.0 7
  441.34296 6.0 6
  454.3175 5.0 5
  467.31494 11.0 11
  485.33112 19.0 19
  485.35724 7.0 7
  486.31973 12.0 12
  527.32269 15.0 15
  528.35223 8.0 8
  555.35022 6.0 6
  557.35754 9.0 9
  573.3797 5.0 5
  599.34058 8.0 8
  599.37885 6.0 6
  600.34064 12.0 12
  600.36212 5.0 5
  617.36542 9.0 9
  643.32599 10.0 10
  643.34387 20.0 20
  644.35461 23.0 23
  645.36115 7.0 7
  661.33478 11.0 11
  661.36176 26.0 26
  662.3642 15.0 15
  703.36292 7.0 7
  775.3631 10.0 10
  775.39368 8.0 8
  819.38879 8.0 8
  837.35901 10.0 10
  837.39746 64.0 64
//