ACCESSION: MSBNK-RIKEN-PR309088
RECORD_TITLE: FA 18:3+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$NAME: FA 18:3+3O
CH$COMPOUND_CLASS: Oxidized fatty acids
CH$FORMULA: C₁₈H₃₀O₅
CH$EXACT_MASS: 326.433
CH$SMILES: O=C(O)CCCCCCCC(=O)C=CC(O)C(O)CC=CCC
CH$IUPAC: InChI=1S/C18H30O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-14,16-17,20-21H,2,4-6,8-12H2,1H3,(H,22,23)
CH$LINK: INCHIKEY PLHUEKVESBJIRC-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 6.58
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 325.2007

PK$SPLASH: splash10-0a4i-0295000000-acb7c0c27c3be5541103
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  125.06287 20.0 47
  137.09058 17.0 40
  137.10016 32.0 75
  139.11241 17.0 40
  165.08693 16.0 38
  171.09135 17.0 40
  171.09724 51.0 120
  171.10831 18.0 42
  209.11807 424.0 999
  209.14523 21.0 49
  211.12959 18.0 42
  218.96564 16.0 38
  221.15085 20.0 47
  240.12263 17.0 40
  281.04694 18.0 42
  281.17142 22.0 52
  291.19962 17.0 40
  307.16714 17.0 40
  307.18143 32.0 75
  307.19409 34.0 80
  308.19287 33.0 78
  309.20697 18.0 42
  309.22049 17.0 40
  310.20737 18.0 42
  325.19989 166.0 391
//