ACCESSION: MSBNK-RIKEN-PR309108
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 6.43
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 329.2312

PK$SPLASH: splash10-004i-0129000000-c477a4111371be5d561c
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  69.03014 16.0 1
  83.04911 18.0 1
  94.28339 16.0 1
  99.06941 28.0 2
  99.08207 153.0 12
  100.08075 18.0 1
  122.04053 28.0 2
  125.09619 78.0 6
  127.11343 112.0 9
  130.42715 18.0 1
  137.27083 18.0 1
  137.41048 27.0 2
  139.11172 195.0 15
  139.12479 18.0 1
  151.10643 18.0 1
  155.10905 24.0 2
  155.14548 18.0 1
  157.12964 16.0 1
  163.49139 19.0 1
  163.60422 17.0 1
  165.13051 102.0 8
  167.1487 113.0 9
  168.14134 47.0 4
  168.14955 20.0 2
  171.10199 531.0 41
  172.10887 63.0 5
  179.13997 23.0 2
  181.12434 70.0 5
  183.1402 442.0 34
  184.1478 37.0 3
  187.42424 26.0 2
  191.05829 22.0 2
  191.47154 16.0 1
  193.12447 91.0 7
  197.12488 16.0 1
  199.13327 56.0 4
  209.118 99.0 8
  211.13353 2495.0 192
  212.13228 86.0 7
  212.1416 145.0 11
  213.1396 21.0 2
  214.09457 18.0 1
  229.14461 1022.0 79
  230.14664 92.0 7
  230.44366 20.0 2
  231.1564 42.0 3
  232.15987 16.0 1
  232.25075 20.0 2
  234.39998 26.0 2
  311.21631 106.0 8
  311.2308 20.0 2
  312.22528 17.0 1
  312.52908 18.0 1
  327.21164 16.0 1
  327.22653 16.0 1
  327.96066 16.0 1
  328.21661 19.0 1
  328.60651 16.0 1
  329.17847 17.0 1
  329.23376 12989.0 999
  329.29031 41.0 3
//