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MassBank Record: MSBNK-RIKEN-PR302297

Sinapoyl aldehyde; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR302297
RECORD_TITLE: Sinapoyl aldehyde; 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$NAME: Sinapoyl aldehyde
CH$COMPOUND_CLASS: Methoxyphenols
CH$FORMULA: C11H12O4
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=CC(\C=C\C=O)=CC(OC)=C1O
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
CH$LINK: INCHIKEY CDICDSOGTRCHMG-ONEGZZNKSA-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 4.734217
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 209.0808353

PK$SPLASH: splash10-0a4i-1940000000-3faf4300588798b3395f
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  55.01954 21.0 21
  55.02281 18.0 18
  73.54948 20.0 20
  77.04343 15.0 15
  78.04311 8.0 8
  80.0262 15.0 15
  89.03073 23.0 23
  89.04289 9.0 9
  90.03792 7.0 7
  91.05069 59.0 59
  91.05518 27.0 27
  92.06754 18.0 18
  93.06402 7.0 7
  93.07109 23.0 23
  94.03585 8.0 8
  95.04782 11.0 11
  102.04841 21.0 21
  103.0474 33.0 33
  103.05338 57.0 57
  104.05919 14.0 14
  105.0182 19.0 19
  106.03775 7.0 7
  107.0461 25.0 25
  117.02989 37.0 37
  117.0377 41.0 41
  117.50624 12.0 12
  118.02898 12.0 12
  118.03432 9.0 9
  118.04336 12.0 12
  119.04585 51.0 51
  120.05048 9.0 9
  120.06145 11.0 11
  121.04569 7.0 7
  121.06457 68.0 68
  121.99865 8.0 8
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  125.06985 20.0 20
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  177.05431 297.0 297
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  178.06667 37.0 37
  181.08084 42.0 42
  191.06676 188.0 188
  191.08267 14.0 14
  193.04565 8.0 8
  193.0593 10.0 10
  194.05702 11.0 11
  195.03296 7.0 7
  195.05299 8.0 8
  195.07033 9.0 9
  199.82307 14.0 14
  207.77542 8.0 8
  209.04709 21.0 21
  209.0808 1000.0 999
//

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