ACCESSION: MSBNK-RIKEN-PR310794
RECORD_TITLE: FA 18:3+1O; 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-2

CH$NAME: FA 18:3+1O
CH$COMPOUND_CLASS: Oxidized fatty acids
CH$FORMULA: C₁₈H₃₀O₃
CH$EXACT_MASS: 294.435
CH$SMILES: O=C(O)CCCCCCCC(=O)C=CC=CCCCCC
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)
CH$LINK: INCHIKEY LUZSWWYKKLTDHU-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 10.24
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 295.228

PK$SPLASH: splash10-004i-2690000000-9caacb7a7e883e4d5905
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  69.07239 16.0 46
  81.04108 40.0 115
  81.06963 17.0 49
  83.08823 20.0 57
  95.05148 20.0 57
  99.08112 28.0 80
  105.06969 18.0 52
  107.08943 19.0 55
  119.08643 16.0 46
  125.09598 16.0 46
  133.1003 19.0 55
  135.07909 30.0 86
  135.11696 16.0 46
  147.11487 45.0 129
  151.10056 29.0 83
  151.11299 52.0 149
  161.1329 45.0 129
  161.14027 24.0 69
  164.1496 17.0 49
  171.11942 18.0 52
  193.12138 24.0 69
  199.15158 27.0 78
  203.14862 25.0 72
  259.2041 18.0 52
  276.26544 46.0 132
  277.21606 348.0 999
  278.20917 36.0 103
  278.22171 27.0 78
  295.21561 18.0 52
  295.22635 32.0 92
//