ACCESSION: MSBNK-RIKEN-PR310793
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$SMILES: O=C(O)CCCCCCCC(=O)C=CC=CCCCCC
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)
CH$LINK: INCHIKEY LUZSWWYKKLTDHU-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 10.13
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 295.228

PK$SPLASH: splash10-004i-2590000000-84a4f8ae97913720b7d5
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.05288 22.0 33
  67.05797 18.0 27
  79.05379 17.0 25
  79.05778 21.0 31
  83.08277 26.0 39
  91.05452 37.0 55
  93.07304 73.0 108
  94.90209 16.0 24
  95.04304 18.0 27
  95.08746 39.0 58
  107.09161 50.0 74
  109.09624 21.0 31
  119.08425 30.0 45
  121.10497 16.0 24
  125.09261 20.0 30
  132.08336 25.0 37
  135.08281 36.0 53
  139.07767 37.0 55
  147.07848 16.0 24
  147.09581 21.0 31
  147.11499 18.0 27
  149.13306 19.0 28
  151.11424 63.0 94
  151.12746 25.0 37
  153.09433 27.0 40
  159.11438 20.0 30
  161.09662 16.0 24
  165.11835 30.0 45
  168.14314 16.0 24
  171.12532 20.0 30
  173.13359 17.0 25
  183.12251 18.0 27
  199.14072 16.0 24
  199.14963 17.0 25
  249.19507 18.0 27
  249.2119 16.0 24
  249.23137 16.0 24
  255.67882 24.0 36
  256.91379 16.0 24
  259.20828 17.0 25
  277.21606 673.0 999
  278.22281 45.0 67
  279.21964 21.0 31
  295.21567 25.0 37
  295.22568 41.0 61
  295.23712 17.0 25
//