ACCESSION: MSBNK-RIKEN-PR309098
RECORD_TITLE: FA 18:2+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$NAME: FA 18:2+3O
CH$COMPOUND_CLASS: Oxidized fatty acids
CH$FORMULA: C₁₈H₃₂O₅
CH$EXACT_MASS: 328.449
CH$SMILES: O=C(O)CCCCCCCC(O)C=CC(O)C(O)CC=CCC
CH$IUPAC: InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)
CH$LINK: INCHIKEY MKYUCBXUUSZMQB-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 6.08
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 327.2163

PK$SPLASH: splash10-004i-0139000000-afce203d80cea5156970
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  57.61524 16.0 2
  83.04566 20.0 3
  83.05221 29.0 4
  84.04752 16.0 2
  85.02734 53.0 7
  95.04868 16.0 2
  97.01995 16.0 2
  97.06501 70.0 9
  100.63628 17.0 2
  106.20617 16.0 2
  106.33511 17.0 2
  120.10768 18.0 2
  124.04874 34.0 4
  125.06348 37.0 5
  125.09686 37.0 5
  125.1048 18.0 2
  127.11116 54.0 7
  127.11856 37.0 5
  137.10344 21.0 3
  138.22704 26.0 3
  141.12959 46.0 6
  151.11581 24.0 3
  156.11266 18.0 2
  160.11763 29.0 4
  165.1252 36.0 5
  168.14713 30.0 4
  171.10048 255.0 32
  172.10423 117.0 15
  177.13036 27.0 3
  178.11852 16.0 2
  181.11086 16.0 2
  183.13452 184.0 23
  184.14485 61.0 8
  185.09128 17.0 2
  185.11726 25.0 3
  193.12512 50.0 6
  194.62772 19.0 2
  195.13092 17.0 2
  195.14861 29.0 4
  199.13423 19.0 2
  201.15605 25.0 3
  203.10992 37.0 5
  204.54726 19.0 2
  208.09706 20.0 3
  209.11018 16.0 2
  209.12593 67.0 8
  210.1246 16.0 2
  211.13293 1183.0 150
  211.15314 26.0 3
  212.12721 23.0 3
  212.13972 50.0 6
  213.12816 16.0 2
  221.1196 128.0 16
  222.11765 17.0 2
  225.11647 17.0 2
  225.5347 16.0 2
  227.13109 17.0 2
  229.13477 72.0 9
  229.14679 414.0 52
  230.14424 45.0 6
  230.15434 16.0 2
  231.15572 32.0 4
  239.1185 41.0 5
  239.13399 16.0 2
  240.13675 28.0 4
  241.14362 19.0 2
  247.20273 104.0 13
  248.21715 18.0 2
  263.68747 16.0 2
  273.17651 48.0 6
  273.18652 25.0 3
  274.19254 21.0 3
  291.19562 36.0 5
  291.21384 18.0 2
  292.20764 16.0 2
  309.20419 57.0 7
  309.22781 16.0 2
  310.20123 16.0 2
  327.21622 7900.0 999
//