ACCESSION: MSBNK-RIKEN-PR310791
RECORD_TITLE: FA 18:3+1O; 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-2

CH$NAME: FA 18:3+1O
CH$COMPOUND_CLASS: Oxidized fatty acids
CH$FORMULA: C₁₈H₃₀O₃
CH$EXACT_MASS: 294.435
CH$SMILES: O=C(O)CCCCCCCC1OC1(CC=CCC=CCC)
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)
CH$LINK: INCHIKEY JTEGNNHWOIJBJZ-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 POSITIVE
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 9.14
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+
MS$FOCUSED_ION: PRECURSOR_M/Z 277.2183

PK$SPLASH: splash10-004i-1690000000-9d29c7ad90bee642775e
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  79.03212 23.0 24
  81.07037 43.0 44
  82.86016 23.0 24
  91.05358 16.0 16
  92.05598 16.0 16
  92.06592 19.0 20
  93.0698 83.0 85
  94.07153 17.0 17
  100.11489 20.0 21
  105.07005 61.0 63
  107.0843 142.0 146
  107.09253 29.0 30
  109.0991 16.0 16
  109.10559 23.0 24
  121.06203 18.0 19
  121.10053 44.0 45
  133.09987 66.0 68
  135.11633 105.0 108
  135.12596 32.0 33
  136.11981 24.0 25
  144.10526 16.0 16
  145.09494 33.0 34
  145.10184 21.0 22
  147.11757 59.0 61
  149.12769 28.0 29
  149.13689 37.0 38
  150.13823 18.0 19
  151.13654 22.0 23
  162.14082 30.0 31
  163.14774 18.0 19
  168.10939 21.0 22
  177.16826 21.0 22
  195.13966 18.0 19
  231.17696 25.0 26
  259.21616 26.0 27
  260.11993 17.0 17
  276.19943 20.0 21
  277.0405 17.0 17
  277.21799 971.0 999
  277.23508 106.0 109
  277.24545 22.0 23
//