ACCESSION: MSBNK-RIKEN-PR309110
RECORD_TITLE: FA 18:1+3O; 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$NAME: FA 18:1+3O
CH$COMPOUND_CLASS: Oxidized fatty acids
CH$FORMULA: C₁₈H₃₄O₅
CH$EXACT_MASS: 330.465
CH$SMILES: O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC
CH$IUPAC: InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)
CH$LINK: INCHIKEY MDIUMSLCYIJBQC-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 6.84
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 329.2325

PK$SPLASH: splash10-004i-0219000000-8e61eeb9636081a5bbc4
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  77.84492 18.0 8
  99.08031 74.0 33
  113.09926 20.0 9
  129.09233 40.0 18
  145.10181 23.0 10
  149.09386 21.0 9
  155.14165 27.0 12
  165.12288 51.0 23
  167.10684 20.0 9
  169.11314 20.0 9
  169.12495 74.0 33
  171.147 22.0 10
  181.1235 50.0 23
  185.11125 40.0 18
  186.1163 20.0 9
  197.11469 20.0 9
  198.11234 33.0 15
  199.11465 45.0 20
  199.13167 230.0 104
  200.13335 27.0 12
  205.92447 23.0 10
  209.11086 60.0 27
  209.12234 24.0 11
  211.13153 138.0 62
  219.88145 20.0 9
  227.12527 24.0 11
  229.13966 19.0 9
  230.1472 26.0 12
  249.17459 19.0 9
  275.2081 25.0 11
  293.21063 27.0 12
  308.18863 18.0 8
  310.21072 21.0 9
  311.21524 22.0 10
  311.22684 25.0 11
  327.20734 22.0 10
  327.53726 20.0 9
  328.21286 103.0 47
  329.23257 2210.0 999
//