ACCESSION: MSBNK-RIKEN-PR303349
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$SPLASH: splash10-00kf-6900000000-d99bc7a137e856f761e9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.02323 30.0 30
  65.03806 94.0 94
  77.03799 78.0 78
  78.04653 43.0 43
  79.04446 32.0 32
  79.05503 327.0 327
  80.07352 40.0 40
  82.04659 46.0 46
  89.03964 68.0 68
  90.04688 148.0 148
  91.05521 1000.0 999
  92.0602 117.0 117
  92.07371 52.0 52
  94.03879 49.0 49
  94.04534 62.0 62
  103.05277 49.0 49
  104.05796 29.0 29
  105.06577 56.0 56
  105.07352 38.0 38
  107.04462 160.0 160
  107.05298 210.0 210
  107.05782 56.0 56
  110.03603 62.0 62
  115.04997 68.0 68
  117.03392 26.0 26
  117.19776 33.0 33
  118.04147 479.0 479
  118.04775 139.0 139
  119.04825 361.0 361
  119.29381 33.0 33
  119.39216 26.0 26
  119.77702 26.0 26
  123.03528 33.0 33
  131.05536 79.0 79
  135.03996 152.0 152
  136.0369 32.0 32
  136.04922 148.0 148
  136.05737 73.0 73
  137.05319 43.0 43
  138.05925 35.0 35
  145.02226 43.0 43
  146.0329 64.0 64
  146.04099 120.0 120
  147.04239 38.0 38
  148.04509 46.0 46
  151.03563 26.0 26
  151.07381 43.0 43
  164.04668 55.0 55
  179.0705 32.0 32
//