ACCESSION: MSBNK-RIKEN-PR309100
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 7
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 327.2165

PK$SPLASH: splash10-0fi0-0966000000-de80630b8f2f624ea344
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  99.04277 19.0 41
  127.11187 29.0 63
  129.08881 18.0 39
  135.08066 27.0 59
  137.09282 58.0 126
  139.11458 16.0 35
  153.10039 16.0 35
  155.10703 93.0 202
  155.13995 16.0 35
  171.09929 222.0 483
  171.10863 132.0 287
  172.10513 20.0 44
  185.11589 45.0 98
  193.11705 39.0 85
  198.11981 24.0 52
  198.12872 16.0 35
  199.13026 32.0 70
  200.13446 30.0 65
  201.1104 134.0 292
  201.1174 80.0 174
  202.11215 59.0 128
  209.11226 41.0 89
  209.1201 41.0 89
  209.13583 32.0 70
  209.19304 18.0 39
  214.11818 17.0 37
  217.54315 16.0 35
  238.11736 26.0 57
  247.22061 28.0 61
  275.20258 18.0 39
  291.19305 18.0 39
  291.20255 16.0 35
  293.19861 17.0 37
  301.46536 20.0 44
  309.20642 18.0 39
  311.21732 25.0 54
  324.71118 20.0 44
  327.2157 459.0 999
//