ACCESSION: MSBNK-RIKEN-PR310660
RECORD_TITLE: Soyasapogenol B base + O-HexA-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$NAME: Soyasapogenol B base + O-HexA-Pen
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₁H₆₆O₁₃
CH$EXACT_MASS: 766.966
CH$SMILES: O=C(O)C7OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC6OCC(O)C(O)C6(O))C(O)C7(O)
CH$IUPAC: InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)
CH$LINK: INCHIKEY LASVNNIDKPXXMG-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 7.44
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 767.4545

PK$SPLASH: splash10-014i-0230903800-f022402c9bc590a6d100
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  134.05389 18.0 79
  159.02904 18.0 79
  163.15274 24.0 105
  173.13501 23.0 100
  177.16092 28.0 122
  185.12631 21.0 92
  209.118 20.0 87
  217.19827 24.0 105
  233.10541 18.0 79
  233.20082 18.0 79
  257.22211 17.0 74
  269.22559 23.0 100
  289.16379 25.0 109
  291.06503 20.0 87
  295.24658 17.0 74
  383.33405 41.0 179
  405.34354 27.0 118
  423.35349 109.0 476
  423.37054 62.0 270
  424.3515 18.0 79
  424.38544 18.0 79
  441.36188 25.0 109
  441.38388 61.0 266
  442.38104 73.0 318
  461.27228 29.0 127
  584.39502 17.0 74
  599.3844 17.0 74
  617.39014 20.0 87
  617.40253 39.0 170
  618.42493 19.0 83
  635.38239 23.0 100
  635.41827 23.0 100
  635.44299 38.0 166
  636.39978 17.0 74
  767.41602 18.0 79
  767.44708 141.0 615
  767.47479 229.0 999
//