ACCESSION: MSBNK-RIKEN-PR303373
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$SPLASH: splash10-00kg-7900000000-3aeea2b34b06805c01dd
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.01842 26.0 26
  59.63429 30.0 30
  65.04007 158.0 158
  65.83957 32.0 32
  66.04439 41.0 41
  68.99618 30.0 30
  77.03902 181.0 181
  79.05417 346.0 346
  79.05878 109.0 109
  80.05179 30.0 30
  80.06261 61.0 61
  88.00795 42.0 42
  89.0394 141.0 141
  89.04562 32.0 32
  90.04298 96.0 96
  90.049 52.0 52
  91.05552 1000.0 999
  91.57727 26.0 26
  92.05785 156.0 156
  96.0132 36.0 36
  97.38237 26.0 26
  101.03796 32.0 32
  103.05393 29.0 29
  107.04044 38.0 38
  107.04984 442.0 442
  108.05067 85.0 85
  108.05755 41.0 41
  109.03162 33.0 33
  117.03587 65.0 65
  118.04256 398.0 398
  119.03798 32.0 32
  119.04792 244.0 244
  120.04885 80.0 80
  121.03334 76.0 76
  122.04015 50.0 50
  135.04408 120.0 120
  136.04918 269.0 269
  138.06137 36.0 36
  146.03867 596.0 595
  147.03819 38.0 38
  147.04822 155.0 155
  150.07179 32.0 32
  161.05153 32.0 32
  161.05907 47.0 47
  163.04153 47.0 47
  164.05609 35.0 35
//