ACCESSION: MSBNK-RIKEN-PR310698
RECORD_TITLE: Furostane base -2H + 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$NAME: Furostane base -2H + O-Hex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₃₃H₅₄O₉
CH$EXACT_MASS: 594.786
CH$SMILES: OCC6OC(OCC(C)CCC4(O)(OC3CC2C5CC=C1CC(O)CCC1(C)C5(CCC2(C)C3C4(C))))C(O)C(O)C6(O)
CH$IUPAC: InChI=1S/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3
CH$LINK: INCHIKEY DFVRTHJUFCVHTR-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 6.58
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 577.3766

PK$SPLASH: splash10-00vi-0582790000-77f903859f51bbf4183e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  107.08624 27.0 117
  109.06531 16.0 69
  115.08535 19.0 82
  115.18618 17.0 74
  149.12579 27.0 117
  167.1132 23.0 99
  175.11365 16.0 69
  225.16579 17.0 74
  235.14558 62.0 268
  253.20868 20.0 86
  271.21008 126.0 545
  272.22104 20.0 86
  350.44287 33.0 143
  383.51315 33.0 143
  415.28989 17.0 74
  415.31082 47.0 203
  415.32639 49.0 212
  416.20813 50.0 216
  416.32895 39.0 169
  577.36646 231.0 999
  577.43481 16.0 69
//