ACCESSION: MSBNK-RIKEN-PR310689
RECORD_TITLE: Soyasapogenol B base + O-dHex, O-HexA-HexA-dHex; 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$NAME: Soyasapogenol B base + O-dHex, O-HexA-HexA-dHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₄H₈₆O₂₃
CH$EXACT_MASS: 1103.259
CH$SMILES: CC1OC(OC2CC3(C)CCC4(C)C(=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC45C)C3CC2(C)C)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C54H86O23/c1-21-29(56)31(58)37(64)45(70-21)73-28-19-50(5)16-17-53(8)23(24(50)18-49(28,3)4)10-11-26-51(6)14-13-27(52(7,20-55)25(51)12-15-54(26,53)9)72-47-41(35(62)33(60)39(74-47)43(66)67)77-48-42(36(63)34(61)40(75-48)44(68)69)76-46-38(65)32(59)30(57)22(2)71-46/h10,21-22,24-42,45-48,55-65H,11-20H2,1-9H3,(H,66,67)(H,68,69)
CH$LINK: INCHIKEY BZPDIKFPGLGIHP-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 POSITIVE
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 5.68
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 1103.5621

PK$SPLASH: splash10-0uk9-0943831203-48055ed7be9155cabdf5
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  75.04244 23.0 54
  111.04984 26.0 61
  113.06373 21.0 49
  141.01823 20.0 47
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  159.02649 45.0 105
  159.03334 59.0 137
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  190.37759 17.0 40
  203.17177 23.0 54
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  219.17284 21.0 49
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  247.20599 20.0 47
  257.21713 23.0 54
  261.22733 17.0 40
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  287.07339 45.0 105
  293.12512 132.0 307
  293.14267 18.0 42
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  313.85138 17.0 40
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  335.06531 59.0 137
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  397.12006 19.0 44
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  957.50439 142.0 331
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  1085.55396 19.0 44
  1103.45959 24.0 56
  1103.54724 379.0 883
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//