ACCESSION: MSBNK-RIKEN-PR303355
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$SPLASH: splash10-004j-0900000000-9e8acac2650c7c47dc75
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  55.01601 5.0 5
  57.80505 5.0 5
  65.0379 12.0 12
  69.77916 5.0 5
  77.03712 15.0 15
  78.04399 12.0 12
  79.05516 15.0 15
  79.05907 14.0 14
  80.05463 7.0 7
  82.03513 7.0 7
  87.56776 7.0 7
  89.04442 10.0 10
  90.04568 15.0 15
  91.04058 10.0 10
  91.05317 91.0 91
  91.05767 72.0 72
  92.02715 7.0 7
  92.06136 15.0 15
  94.05179 6.0 6
  95.04903 7.0 7
  103.04529 9.0 9
  103.05164 34.0 34
  103.0592 5.0 5
  104.05437 6.0 6
  105.05099 8.0 8
  105.06499 26.0 26
  105.07129 37.0 37
  106.07327 14.0 14
  107.04097 6.0 6
  107.05295 32.0 32
  109.30659 6.0 6
  115.05116 24.0 24
  115.05746 7.0 7
  116.05638 10.0 10
  118.03449 13.0 13
  118.04118 38.0 38
  118.04735 27.0 27
  119.0503 260.0 260
  120.04941 9.0 9
  120.05747 8.0 8
  123.04578 18.0 18
  130.24481 5.0 5
  131.04924 10.0 10
  132.0549 9.0 9
  133.05962 51.0 51
  133.06589 110.0 110
  134.06926 5.0 5
  135.04391 25.0 25
  135.05092 39.0 39
  136.00984 12.0 12
  136.04427 16.0 16
  136.05365 53.0 53
  136.05981 14.0 14
  136.06958 7.0 7
  137.05852 26.0 26
  146.03575 104.0 104
  146.04399 33.0 33
  147.04443 719.0 718
  148.04807 18.0 18
  148.05357 24.0 24
  149.05136 16.0 16
  149.05661 5.0 5
  150.06548 11.0 11
  150.07271 6.0 6
  151.03177 13.0 13
  151.07373 18.0 18
  151.07957 9.0 9
  161.03183 9.0 9
  161.05927 480.0 480
  161.07538 17.0 17
  162.02278 6.0 6
  162.06378 18.0 18
  162.0722 10.0 10
  163.04349 9.0 9
  163.06859 11.0 11
  163.31709 5.0 5
  175.26137 11.0 11
  177.05112 8.0 8
  178.05647 22.0 22
  179.0392 17.0 17
  179.04724 7.0 7
  179.07094 1000.0 999
  179.26488 5.0 5
//