ACCESSION: MSBNK-RIKEN-PR310747
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 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 5.92
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 271.0972

PK$SPLASH: splash10-00di-0690000000-ae77f7898acab1103854
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.22966 17.0 12
  60.37859 17.0 12
  65.03474 26.0 19
  67.05349 20.0 15
  87.25912 17.0 12
  92.38239 21.0 15
  93.03263 21.0 15
  94.03373 20.0 15
  107.04227 44.0 32
  107.05101 101.0 74
  121.0061 21.0 15
  121.02644 750.0 549
  121.07144 30.0 22
  122.03395 89.0 65
  122.47135 17.0 12
  123.04136 101.0 74
  123.05103 18.0 13
  134.03395 40.0 29
  135.03874 23.0 17
  135.13603 17.0 12
  147.0432 20.0 15
  147.05066 21.0 15
  149.06625 20.0 15
  151.04015 27.0 20
  162.02977 73.0 53
  164.03069 21.0 15
  166.07597 19.0 14
  169.0563 23.0 17
  177.05254 128.0 94
  177.05972 65.0 48
  178.05652 24.0 18
  203.06456 23.0 17
  211.06613 30.0 22
  225.08794 18.0 13
  229.05486 23.0 17
  229.07828 150.0 110
  229.08844 419.0 307
  230.08714 80.0 59
  230.11299 20.0 15
  253.07678 17.0 12
  253.08963 21.0 15
  254.04755 17.0 12
  270.63147 18.0 13
  271.09702 1364.0 999
//