ACCESSION: MSBNK-RIKEN-PR311175
RECORD_TITLE: Coniferyl 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: Annotation level-1

CH$NAME: Coniferyl aldehyde
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=CC(C=CC=O)=CC=C1O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3
CH$LINK: INCHIKEY DKZBBWMURDFHNE-UHFFFAOYSA-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 4.76
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 179.07027

PK$SPLASH: splash10-004j-0900000000-bfe1e6ea87c2604cd476
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  65.03403 29.0 7
  65.04173 64.0 15
  69.50214 56.0 13
  77.04279 30.0 7
  79.05217 57.0 13
  90.05513 30.0 7
  91.0442 25.0 6
  91.0542 354.0 82
  91.061 37.0 9
  92.06094 96.0 22
  95.04935 18.0 4
  96.42075 22.0 5
  103.05104 30.0 7
  103.05982 41.0 10
  104.05421 17.0 4
  105.06851 215.0 50
  105.07936 17.0 4
  105.32812 24.0 6
  107.04716 84.0 20
  107.05935 20.0 5
  107.86728 22.0 5
  108.05367 62.0 14
  108.55178 19.0 4
  110.88818 23.0 5
  115.05416 50.0 12
  118.03509 43.0 10
  118.04382 161.0 38
  119.04994 925.0 216
  120.04849 30.0 7
  120.06213 39.0 9
  120.34025 17.0 4
  121.51036 26.0 6
  123.0405 47.0 11
  123.04846 85.0 20
  131.0542 58.0 14
  133.06509 351.0 82
  133.07335 77.0 18
  135.04124 70.0 16
  136.04298 25.0 6
  136.05458 220.0 51
  137.05688 33.0 8
  139.95073 29.0 7
  139.99002 25.0 6
  142.59978 23.0 5
  146.03076 111.0 26
  146.03778 356.0 83
  147.04272 1812.0 422
  147.04953 639.0 149
  148.04774 308.0 72
  148.22058 17.0 4
  149.06252 20.0 5
  149.06964 20.0 5
  150.06561 44.0 10
  151.04385 29.0 7
  151.06712 18.0 4
  155.26785 17.0 4
  161.03409 30.0 7
  161.04538 49.0 11
  161.06012 1477.0 344
  161.30324 26.0 6
  162.06267 167.0 39
  162.07484 28.0 7
  163.03839 66.0 15
  163.06296 30.0 7
  164.05022 43.0 10
  164.28146 18.0 4
  169.69855 24.0 6
  175.65952 19.0 4
  177.92606 20.0 5
  178.95073 20.0 5
  178.98425 23.0 5
  179.07138 4288.0 999
  179.10072 31.0 7
  179.11252 30.0 7
//