ACCESSION: MSBNK-RIKEN-PR310503
RECORD_TITLE: p-Coumaraldehyde; 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-1

CH$NAME: p-Coumaraldehyde
CH$COMPOUND_CLASS: Cinnamic acid and derivatives
CH$FORMULA: C₉H₈O₂
CH$EXACT_MASS: 148.161
CH$SMILES: OC1=CC=C(C=CC=O)C=C1
CH$IUPAC: InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H
CH$LINK: INCHIKEY CJXMVKYNVIGQBS-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 4.53
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 149.05971

PK$SPLASH: splash10-000t-0900000000-30e61f6d9300fa43f03b
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.01754 19.0 6
  56.02383 19.0 6
  77.03683 46.0 15
  77.04319 43.0 14
  88.98046 18.0 6
  91.05005 54.0 18
  91.05915 17.0 6
  93.06695 105.0 35
  93.07159 52.0 17
  95.04591 23.0 8
  103.05379 514.0 170
  104.05589 17.0 6
  107.01398 24.0 8
  107.04741 103.0 34
  107.05785 25.0 8
  108.01868 18.0 6
  119.04751 54.0 18
  120.05975 42.0 14
  121.0258 19.0 6
  121.05675 118.0 39
  121.06792 309.0 102
  122.02807 18.0 6
  122.06802 20.0 7
  122.07728 22.0 7
  124.03154 17.0 6
  131.04897 1737.0 576
  132.04906 121.0 40
  132.0562 147.0 49
  133.05969 30.0 10
  147.05003 101.0 33
  148.05444 21.0 7
  149.05882 3012.0 999
  149.07645 40.0 13
//