ACCESSION: MSBNK-RIKEN-PR302333
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$SPLASH: splash10-0gbc-4900000000-611f315516f2da93c9e0
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  53.03471 76.0 76
  65.02425 85.0 85
  65.04004 186.0 186
  77.00167 61.0 61
  77.03296 162.0 162
  77.03804 223.0 223
  78.04423 165.0 165
  79.03729 95.0 95
  79.05302 213.0 213
  79.058 107.0 107
  81.03352 82.0 82
  89.03088 52.0 52
  89.03864 323.0 323
  91.03287 88.0 88
  91.05287 1000.0 999
  91.06029 232.0 232
  92.00933 76.0 76
  92.05842 128.0 128
  93.03844 195.0 195
  93.05664 82.0 82
  93.06885 186.0 186
  93.07883 55.0 55
  94.03802 73.0 73
  95.0489 101.0 101
  96.05083 76.0 76
  102.04552 76.0 76
  103.05332 860.0 859
  104.05563 171.0 171
  105.99782 73.0 73
  106.03176 76.0 76
  106.04004 271.0 271
  107.04218 73.0 73
  107.0533 55.0 55
  108.02276 104.0 104
  110.02967 70.0 70
  110.03571 131.0 131
  110.04008 58.0 58
  117.01424 101.0 101
  117.03533 518.0 517
  118.03969 628.0 627
  119.03585 149.0 149
  119.04797 384.0 384
  120.04478 67.0 67
  121.05533 107.0 107
  121.06301 265.0 265
  121.06815 198.0 198
  123.02936 61.0 61
  123.03965 58.0 58
  123.04784 76.0 76
  130.03378 134.0 134
  130.04335 107.0 107
  131.04945 381.0 381
  133.02571 287.0 287
  133.03258 95.0 95
  134.02869 159.0 159
  134.04105 82.0 82
  135.02509 119.0 119
  135.03767 82.0 82
  137.05933 274.0 274
  138.02946 256.0 256
  138.04004 85.0 85
  145.02921 204.0 204
  147.05032 204.0 204
  148.04108 49.0 49
  148.04816 79.0 79
  149.01796 61.0 61
  149.02707 122.0 122
  149.06566 55.0 55
  151.04329 67.0 67
  152.00291 64.0 64
  153.05783 61.0 61
  163.03134 82.0 82
  163.07562 180.0 180
  165.94409 58.0 58
  166.06036 91.0 91
  171.0564 101.0 101
  175.03008 101.0 101
  175.04608 79.0 79
  176.03587 76.0 76
  177.06422 55.0 55
  178.02252 55.0 55
  180.08238 82.0 82
  193.05136 189.0 189
  194.05142 55.0 55
  195.05443 55.0 55
  203.58934 110.0 110
//