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
  122.06641 20.0 20
  125.05941 16.0 16
  125.06985 20.0 20
  130.03847 13.0 13
  131.00046 15.0 15
  131.04295 20.0 20
  131.05217 39.0 39
  132.04819 9.0 9
  133.0287 18.0 18
  133.04596 13.0 13
  134.01517 12.0 12
  134.02957 44.0 44
  135.0345 10.0 10
  135.04187 9.0 9
  136.05161 9.0 9
  138.02504 12.0 12
  138.06419 8.0 8
  140.95683 9.0 9
  140.98718 15.0 15
  142.30624 9.0 9
  145.02673 88.0 88
  145.03914 24.0 24
  147.03247 12.0 12
  147.04398 12.0 12
  147.05392 9.0 9
  148.04254 8.0 8
  148.05251 11.0 11
  148.0607 8.0 8
  149.05553 75.0 75
  149.06824 15.0 15
  149.1544 10.0 10
  150.05792 8.0 8
  151.02013 11.0 11
  151.03517 33.0 33
  152.0031 7.0 7
  153.01134 10.0 10
  153.05396 57.0 57
  154.05809 14.0 14
  159.14101 7.0 7
  161.05203 13.0 13
  163.07097 20.0 20
  164.05347 11.0 11
  164.0802 12.0 12
  165.05119 11.0 11
  166.06134 14.0 14
  167.03571 21.0 21
  176.03523 16.0 16
  177.0006 23.0 23
  177.01891 11.0 11
  177.05431 297.0 297
  177.06918 9.0 9
  178.05806 16.0 16
  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
//