MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR304040

p-Coumaraldehyde; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR304040
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: registered in RIKEN PlaSMA

CH$NAME: p-Coumaraldehyde
CH$COMPOUND_CLASS: Cinnamaldehydes
CH$FORMULA: C9H8O2
CH$EXACT_MASS: 148.161
CH$SMILES: OC1=CC=C(\C=C\C=O)C=C1
CH$IUPAC: InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+
CH$LINK: INCHIKEY CJXMVKYNVIGQBS-OWOJBTEDSA-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 4.530533
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 149.059706

PK$SPLASH: splash10-000t-0900000000-e5c9f0feee42d0bd2fdb
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.01754 6.0 6
  56.02383 6.0 6
  77.03683 15.0 15
  77.04319 14.0 14
  88.98046 6.0 6
  91.05005 18.0 18
  91.05915 6.0 6
  93.06695 35.0 35
  93.07159 17.0 17
  95.04591 8.0 8
  103.05379 171.0 171
  104.05589 6.0 6
  107.01398 8.0 8
  107.04741 34.0 34
  107.05785 8.0 8
  108.01868 6.0 6
  119.04751 18.0 18
  120.05975 14.0 14
  121.0258 6.0 6
  121.05675 39.0 39
  121.06792 103.0 103
  122.02807 6.0 6
  122.06802 7.0 7
  122.07728 7.0 7
  124.03154 6.0 6
  131.04897 577.0 576
  132.04906 40.0 40
  132.0562 49.0 49
  133.05969 10.0 10
  147.05003 34.0 34
  148.05444 7.0 7
  149.05882 1000.0 999
  149.07645 13.0 13
//

system version 2.2.8-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo