ACCESSION: MSBNK-RIKEN-PR302286
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$SPLASH: splash10-0f6y-3900000000-2de63e6876e7c084555e
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  55.02199 74.0 74
  67.05446 88.0 88
  75.0222 101.0 101
  77.03096 74.0 74
  77.03622 101.0 101
  77.04538 80.0 80
  78.03822 88.0 88
  78.04695 170.0 170
  78.05123 141.0 141
  81.03092 53.0 53
  81.03716 53.0 53
  89.03659 210.0 210
  89.04217 294.0 294
  90.0431 50.0 50
  90.42847 48.0 48
  91.03938 66.0 66
  91.05579 1000.0 999
  92.06649 146.0 146
  93.04043 45.0 45
  93.06272 66.0 66
  95.04738 156.0 156
  102.04527 164.0 164
  103.05106 334.0 334
  103.05739 401.0 401
  105.03077 154.0 154
  105.03973 170.0 170
  106.04239 310.0 310
  110.02734 66.0 66
  117.03258 175.0 175
  117.0414 138.0 138
  118.04074 183.0 183
  119.04514 305.0 305
  120.01866 212.0 212
  120.04568 77.0 77
  120.06221 326.0 326
  121.06096 178.0 178
  121.07088 93.0 93
  121.73521 50.0 50
  122.03831 85.0 85
  123.03211 66.0 66
  123.04207 135.0 135
  126.05144 58.0 58
  126.48666 85.0 85
  127.00381 50.0 50
  127.03464 77.0 77
  130.03757 82.0 82
  130.04185 156.0 156
  130.96307 72.0 72
  131.04657 268.0 268
  132.99942 72.0 72
  133.01079 61.0 61
  133.0284 188.0 188
  133.03668 50.0 50
  134.03261 101.0 101
  135.04279 231.0 231
  135.96071 64.0 64
  137.02794 66.0 66
  137.05371 77.0 77
  137.06757 130.0 130
  138.0251 53.0 53
  138.03633 125.0 125
  146.0365 164.0 164
  147.02995 66.0 66
  147.04417 626.0 625
  148.05116 273.0 273
  149.0569 48.0 48
  149.06757 45.0 45
  150.06531 56.0 56
  151.02863 122.0 122
  151.04042 154.0 154
  152.0157 77.0 77
  153.0549 103.0 103
  163.03732 64.0 64
  163.0791 77.0 77
  163.08624 72.0 72
  167.03287 53.0 53
  177.04759 88.0 88
  179.02885 58.0 58
  179.26201 58.0 58
  193.04492 149.0 149
  193.05655 141.0 141
  209.07498 80.0 80
//