ACCESSION: MSBNK-RIKEN-PR303361
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: registered in RIKEN PlaSMA

CH$NAME: Coniferyl aldehyde
CH$COMPOUND_CLASS: Methoxyphenols
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=C(O)C=CC(\C=C\C=O)=C1
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
CH$LINK: INCHIKEY DKZBBWMURDFHNE-NSCUHMNNSA-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 4.763333
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 179.0702706

PK$SPLASH: splash10-00kg-5900000000-4f2688c3f7c525e53293
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  77.04127 104.0 104
  79.05628 187.0 187
  80.0655 64.0 64
  89.04279 71.0 71
  90.04529 83.0 83
  91.05363 1000.0 999
  92.0205 35.0 35
  93.03599 27.0 27
  94.0393 39.0 39
  95.05109 38.0 38
  103.0499 94.0 94
  107.04574 132.0 132
  107.05322 144.0 144
  107.43262 27.0 27
  108.05497 64.0 64
  115.04298 36.0 36
  115.05391 31.0 31
  116.05722 31.0 31
  118.02048 42.0 42
  118.04188 283.0 283
  118.0498 44.0 44
  119.05367 355.0 355
  122.03084 33.0 33
  123.04534 44.0 44
  133.06281 141.0 141
  135.04439 129.0 129
  135.6985 31.0 31
  136.04497 41.0 41
  136.05339 49.0 49
  136.05855 36.0 36
  137.05392 42.0 42
  146.03526 567.0 566
  147.04405 57.0 57
  147.0504 49.0 49
  153.05774 44.0 44
  161.05469 68.0 68
  162.03612 28.0 28
  163.03894 55.0 55
  179.07021 31.0 31
//