ACCESSION: MSBNK-RIKEN-PR309076
RECORD_TITLE: FA 18:4+2O; 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-3

CH$NAME: FA 18:4+2O
CH$COMPOUND_CLASS: Oxidized fatty acids
CH$FORMULA: C₁₈H₂₈O₄
CH$EXACT_MASS: 308.418
CH$SMILES: O=C(O)CCCCCCCC(=O)C=CC=CC=CC(O)CC
CH$IUPAC: InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)
CH$LINK: INCHIKEY KLFMLBSZQZVKDC-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 NEGATIVE
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 7.16
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 307.1898

PK$SPLASH: splash10-000i-1892000000-62ba913ca0b53b66657c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.03798 23.0 66
  71.05372 34.0 98
  97.06312 39.0 112
  119.08774 23.0 66
  121.06578 136.0 392
  121.07349 28.0 81
  122.07178 20.0 58
  125.09385 53.0 153
  125.10126 16.0 46
  135.08278 17.0 49
  141.13379 18.0 52
  167.13838 26.0 75
  185.11626 347.0 999
  186.11153 21.0 60
  186.12518 16.0 46
  209.11076 77.0 222
  209.12363 61.0 176
  210.11235 16.0 46
  210.12105 24.0 69
  211.1326 94.0 271
  211.14728 25.0 72
  212.13809 23.0 66
  233.15076 26.0 75
  235.11934 36.0 104
  235.13303 241.0 694
  289.18039 50.0 144
  290.17578 17.0 49
  290.19501 20.0 58
  293.54227 16.0 46
  307.18832 70.0 202
  307.19751 71.0 204
  307.21097 49.0 141
//