ACCESSION: MSBNK-RIKEN-PR302309
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$SPLASH: splash10-0006-4900000000-9c8c55cdc6cf7b2b5abc
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  55.01838 69.0 69
  66.22071 34.0 34
  77.03925 296.0 296
  78.04447 103.0 103
  79.05185 50.0 50
  82.03796 55.0 55
  89.03713 247.0 247
  89.0461 71.0 71
  90.03493 35.0 35
  90.04417 40.0 40
  91.0428 153.0 153
  91.05462 1000.0 999
  92.05814 259.0 259
  93.07145 66.0 66
  94.04167 82.0 82
  96.0229 64.0 64
  96.19083 37.0 37
  96.95296 45.0 45
  102.04422 82.0 82
  103.04086 40.0 40
  103.0535 108.0 108
  104.0604 50.0 50
  105.02737 87.0 87
  105.03284 45.0 45
  106.0421 239.0 239
  107.01318 62.0 62
  107.04549 45.0 45
  110.0332 123.0 123
  110.03996 40.0 40
  110.84293 37.0 37
  111.03846 59.0 59
  117.03132 155.0 155
  117.03838 39.0 39
  118.03421 47.0 47
  118.04288 118.0 118
  118.12072 55.0 55
  118.26986 29.0 29
  119.04164 30.0 30
  119.05241 151.0 151
  120.0556 34.0 34
  120.062 44.0 44
  121.0343 108.0 108
  121.06554 297.0 297
  121.09544 30.0 30
  121.89266 40.0 40
  122.0374 84.0 84
  123.03906 37.0 37
  123.04533 71.0 71
  125.05815 37.0 37
  130.03838 52.0 52
  131.05208 150.0 150
  132.05006 96.0 96
  132.058 59.0 59
  133.02505 155.0 155
  133.06087 29.0 29
  134.03682 166.0 166
  135.04689 57.0 57
  136.05096 72.0 72
  137.06064 45.0 45
  138.0275 35.0 35
  138.0347 61.0 61
  146.03658 49.0 49
  147.04245 289.0 289
  148.04601 72.0 72
  148.05246 104.0 104
  149.02487 42.0 42
  150.03084 49.0 49
  151.03464 128.0 128
  153.05022 30.0 30
  162.02963 35.0 35
  163.02762 81.0 81
  163.03981 118.0 118
  165.04398 30.0 30
  167.03441 143.0 143
  168.03853 30.0 30
  176.04118 45.0 45
  177.05157 55.0 55
  178.01939 52.0 52
  191.07117 55.0 55
  193.05727 82.0 82
  194.0486 50.0 50
  194.05695 62.0 62
//