ACCESSION: MSBNK-RIKEN-PR310697
RECORD_TITLE: Solanidine base + 2O; 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$NAME: Solanidine base + 2O
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₂₇H₄₃NO₃
CH$EXACT_MASS: 429.645
CH$SMILES: OCC56(C(O)CC2C(CC=C1CC(O)CCC12(C))C6(CC4N3CC(C)CCC3C(C)C45))
CH$IUPAC: InChI=1S/C27H43NO3/c1-15-4-7-22-16(2)25-23(28(22)13-15)11-21-19-6-5-17-10-18(30)8-9-26(17,3)20(19)12-24(31)27(21,25)14-29/h5,15-16,18-25,29-31H,4,6-14H2,1-3H3
CH$LINK: INCHIKEY SUXOAOUIWWNLHR-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 3.7
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 430.3319

PK$SPLASH: splash10-001i-0000900000-f7f077a20f81e76b7db9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.08541 20.0 16
  98.0943 19.0 15
  110.09187 25.0 20
  206.18208 20.0 16
  273.13788 24.0 19
  273.20529 21.0 16
  312.11865 49.0 38
  391.10852 30.0 23
  412.07437 19.0 15
  412.18039 20.0 16
  430.25357 21.0 16
  430.33075 1277.0 999
//