ACCESSION: MSBNK-RIKEN-PR309025
RECORD_TITLE: Pterocarpan base + 1O, 1MeO; 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$NAME: Pterocarpan base + 1O, 1MeO
CH$COMPOUND_CLASS: Pterocarpans
CH$FORMULA: C₁₆H₁₄O₄
CH$EXACT_MASS: 270.284
CH$SMILES: OC=4C=CC1=C(OCC2C=3C=CC(OC)=CC=3(OC12))C=4
CH$IUPAC: InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3
CH$LINK: INCHIKEY NSRJSISNDPOJOP-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 NEGATIVE
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 5.93
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 269.0813

PK$SPLASH: splash10-014i-0390000000-eab3977d890021f1d530
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  92.02496 26.0 17
  94.02673 18.0 12
  120.0209 247.0 164
  120.03137 23.0 15
  121.02151 40.0 27
  133.0217 21.0 14
  133.02953 86.0 57
  133.03613 20.0 13
  145.02809 25.0 17
  149.05936 50.0 33
  153.07448 18.0 12
  161.02696 20.0 13
  175.02838 20.0 13
  175.03801 177.0 118
  181.06792 21.0 14
  197.06119 24.0 16
  208.04366 23.0 15
  209.06497 25.0 17
  237.05476 116.0 77
  238.04834 20.0 13
  238.07265 18.0 12
  239.06258 20.0 13
  253.0419 20.0 13
  253.04903 41.0 27
  269.08051 1502.0 999
//