ACCESSION: MSBNK-RIKEN-PR310702
RECORD_TITLE: Furostane base + 2O, O-Hex, O-Hex; 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$NAME: Furostane base + 2O, O-Hex, O-Hex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₃₉H₆₆O₁₆
CH$EXACT_MASS: 790.941
CH$SMILES: OCC7OC(OCC(C)CCC4(O)(OC3CC2C5CCC6(O)(CC(OC1OC(CO)C(O)C(O)C1(O))C(O)CC6(C)(C5(CCC2(C)C3C4(C))))))C(O)C(O)C7(O)
CH$IUPAC: InChI=1S/C39H66O16/c1-17(16-51-34-32(47)30(45)28(43)25(14-40)53-34)5-10-39(50)18(2)27-23(55-39)11-21-19-6-9-38(49)13-24(52-35-33(48)31(46)29(44)26(15-41)54-35)22(42)12-37(38,4)20(19)7-8-36(21,27)3/h17-35,40-50H,5-16H2,1-4H3
CH$LINK: INCHIKEY URCCSSSNMZAVQK-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 4.69
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 773.4241

PK$SPLASH: splash10-0fk9-0092222700-4622bde11a3faf653f49
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  115.0799 18.0 115
  225.16783 17.0 108
  251.16512 54.0 344
  251.17514 27.0 172
  252.17171 17.0 108
  253.18311 30.0 191
  269.19125 20.0 127
  270.18973 16.0 102
  271.19724 18.0 115
  287.2099 27.0 172
  352.83621 18.0 115
  379.33075 18.0 115
  395.27798 18.0 115
  413.30606 17.0 108
  431.20148 17.0 108
  431.23956 16.0 102
  450.31729 18.0 115
  507.2063 23.0 146
  577.35541 33.0 210
  611.38995 33.0 210
  612.3623 20.0 127
  613.39557 17.0 108
  744.5672 24.0 153
  773.39563 18.0 115
  773.43121 157.0 999
//