ACCESSION: MSBNK-RIKEN-PR302321
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$SPLASH: splash10-0a4i-0940000000-3d877156dd3e6a398d15
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  55.01868 10.0 10
  55.02248 13.0 13
  62.11189 10.0 10
  77.03082 11.0 11
  77.0377 12.0 12
  79.05351 9.0 9
  89.04014 10.0 10
  91.0459 8.0 8
  91.05308 78.0 78
  93.07139 7.0 7
  94.02975 14.0 14
  95.05141 11.0 11
  102.05006 15.0 15
  103.05411 81.0 81
  106.03349 9.0 9
  106.04341 27.0 27
  107.04654 7.0 7
  117.01841 7.0 7
  117.03297 59.0 59
  117.04336 7.0 7
  118.0438 24.0 24
  119.07471 10.0 10
  120.05556 30.0 30
  120.06381 9.0 9
  121.06221 36.0 36
  121.06796 29.0 29
  122.06342 12.0 12
  122.07121 15.0 15
  125.05867 11.0 11
  125.0669 8.0 8
  130.04222 26.0 26
  131.04234 47.0 47
  131.05003 49.0 49
  132.0434 15.0 15
  133.05901 27.0 27
  133.82376 8.0 8
  134.0172 11.0 11
  134.03253 11.0 11
  135.00136 16.0 16
  137.06102 8.0 8
  138.02309 16.0 16
  138.02798 7.0 7
  138.06688 9.0 9
  144.83406 9.0 9
  145.01111 8.0 8
  145.02869 90.0 90
  145.03723 22.0 22
  146.03391 24.0 24
  147.0414 10.0 10
  148.03946 8.0 8
  148.04759 29.0 29
  149.05638 90.0 90
  150.05408 9.0 9
  150.37762 9.0 9
  151.03169 13.0 13
  151.0408 15.0 15
  153.05049 29.0 29
  153.06332 14.0 14
  158.0434 13.0 13
  159.80891 15.0 15
  160.04744 11.0 11
  161.06177 15.0 15
  161.74335 13.0 13
  163.04332 11.0 11
  163.07047 17.0 17
  163.077 20.0 20
  164.03618 17.0 17
  164.04811 28.0 28
  165.05331 13.0 13
  167.03731 10.0 10
  167.07335 10.0 10
  176.03621 12.0 12
  176.0461 17.0 17
  177.03922 43.0 43
  177.05334 335.0 335
  177.11331 9.0 9
  177.68782 7.0 7
  178.04716 21.0 21
  178.05457 24.0 24
  178.06531 7.0 7
  181.04681 14.0 14
  181.08481 48.0 48
  182.07872 9.0 9
  182.08957 13.0 13
  191.0705 146.0 146
  193.03362 13.0 13
  193.05377 25.0 25
  194.0621 13.0 13
  208.07695 7.0 7
  209.04413 13.0 13
  209.05858 15.0 15
  209.07872 1000.0 999
//