ACCESSION: MSBNK-RIKEN-PR308933
RECORD_TITLE: Medicagenic acid base + O-HexA, O-Pen-dHex-Pen; 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-3

CH$NAME: Medicagenic acid base + O-HexA, O-Pen-dHex-Pen
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₂H₈₀O₂₄
CH$EXACT_MASS: 1089.188
CH$SMILES: O=C(O)C9OC(OC8C(O)CC7(C)(C(CCC5(C)(C7(CC=C4C6CC(C)(C)CCC6(C(=O)OC3OCC(O)C(O)C3(OC2OC(C)C(OC1OCC(O)C(O)C1(O))C(O)C2(O)))(CCC45(C)))))C8(C(=O)O)(C)))C(O)C(O)C9(O)
CH$IUPAC: InChI=1S/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)
CH$LINK: INCHIKEY RPWKGRUCXRZSSG-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.84
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 1087.4928

PK$SPLASH: splash10-000i-9000000000-e92223401b03888a2334
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  57.12677 18.0 1
  57.17562 21.0 1
  58.533 20.0 1
  72.25269 20.0 1
  72.99731 19.0 1
  89.02257 18.0 1
  89.02628 31.0 1
  102.99155 31.0 1
  103.00352 57.0 2
  103.03082 45.0 2
  113.01984 38.0 2
  131.03156 25.0 1
  142.60057 22.0 1
  149.0486 20.0 1
  156.42989 29.0 1
  163.01909 38.0 2
  163.02594 51.0 2
  175.02484 18.0 1
  175.85568 20.0 1
  187.67401 24.0 1
  193.03358 1227.0 50
  194.03836 166.0 7
  238.82646 25.0 1
  241.07617 20.0 1
  260.95694 21.0 1
  337.11566 18.0 1
  355.01965 22.0 1
  414.41647 50.0 2
  423.87762 21.0 1
  443.66162 18.0 1
  445.26917 19.0 1
  462.39627 39.0 2
  493.68613 24.0 1
  495.23007 25.0 1
  498.36465 22.0 1
  514.84454 36.0 1
  519.02881 20.0 1
  520.01239 18.0 1
  528.76245 25.0 1
  530.22296 24.0 1
  536.71875 19.0 1
  550.21558 32.0 1
  556.22601 19.0 1
  561.53516 32.0 1
  572.16016 21.0 1
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  612.98669 20.0 1
  613.0531 24.0 1
  617.86694 25.0 1
  625.03516 20.0 1
  634.28192 39.0 2
  634.95331 28.0 1
  663.42706 31.0 1
  670.19543 21.0 1
  677.31592 21.0 1
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  678.82739 25.0 1
  679.09119 23.0 1
  683.51929 21.0 1
  688.37036 33.0 1
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  703.95349 20.0 1
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  710.96191 37.0 2
  730.58905 21.0 1
  744.84998 21.0 1
  761.11743 25.0 1
  762.88763 24.0 1
  782.33405 21.0 1
  833.43927 21.0 1
  835.66144 24.0 1
  852.74414 20.0 1
  911.4696 44.0 2
  912.45514 21.0 1
  912.4787 23.0 1
  948.80914 29.0 1
  961.20111 26.0 1
  987.40942 34.0 1
  1005.09143 20.0 1
  1059.14392 49.0 2
  1072.70117 24.0 1
  1074.26453 21.0 1
  1078.61755 24.0 1
  1083.69043 43.0 2
  1085.43652 18.0 1
  1086.46851 47.0 2
  1087.38098 18.0 1
  1087.41553 46.0 2
  1087.49097 24402.0 999
  1087.59155 97.0 4
//