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MassBank Record: PR303367

Coniferyl aldehyde; LC-ESI-QTOF; MS2

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

ACCESSION: PR303367
RECORD_TITLE: Coniferyl aldehyde; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Coniferyl aldehyde
CH$COMPOUND_CLASS: Methoxyphenols
CH$FORMULA: C10H10O3
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=C(O)C=CC(\C=C\C=O)=C1
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
CH$LINK: INCHIKEY DKZBBWMURDFHNE-NSCUHMNNSA-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 4.763333
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 179.0702706

PK$SPLASH: splash10-004j-0900000000-3d9d67c2b11d0a3b916a
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  55.01879 13.0 13
  56.02234 7.0 7
  74.91649 6.0 6
  77.03236 12.0 12
  77.04019 7.0 7
  79.05115 22.0 22
  79.05683 12.0 12
  80.05035 7.0 7
  85.1398 6.0 6
  89.03028 9.0 9
  89.03674 12.0 12
  91.05354 125.0 125
  92.05288 9.0 9
  92.05836 6.0 6
  93.07092 10.0 10
  95.05077 16.0 16
  96.02772 8.0 8
  99.96959 8.0 8
  103.04619 7.0 7
  103.05728 7.0 7
  105.07059 111.0 111
  106.0741 9.0 9
  107.04384 8.0 8
  107.05299 18.0 18
  108.0529 6.0 6
  108.05761 11.0 11
  115.05105 13.0 13
  118.02571 7.0 7
  118.03982 55.0 55
  118.98135 5.0 5
  119.04955 171.0 171
  120.04902 11.0 11
  120.0574 9.0 9
  121.03476 13.0 13
  121.38826 7.0 7
  123.04736 42.0 42
  130.041 12.0 12
  132.05554 8.0 8
  133.06479 87.0 87
  134.06544 9.0 9
  134.07124 6.0 6
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  135.0374 9.0 9
  135.04701 20.0 20
  136.01857 13.0 13
  136.04982 50.0 50
  138.06004 9.0 9
  139.98297 12.0 12
  141.95584 5.0 5
  146.03371 122.0 122
  147.0244 6.0 6
  147.0435 583.0 582
  148.04631 68.0 68
  149.1889 5.0 5
  151.03607 8.0 8
  161.05896 423.0 423
  162.0614 39.0 39
  162.44696 5.0 5
  163.06451 17.0 17
  164.04744 13.0 13
  177.05293 8.0 8
  179.03818 5.0 5
  179.06989 1000.0 999
//

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