ACCESSION: MSBNK-RIKEN-PR309101
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$SMILES: O=C(O)CCCCCCC(=O)C(O)C(O)CC=CCCCCC
CH$IUPAC: InChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3,(H,21,22)
CH$LINK: INCHIKEY NIOKCFABUMZUDL-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 7.85
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 327.2168

PK$SPLASH: splash10-004i-0369000000-337dac1e156491de254f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  113.09647 17.0 42
  123.04311 36.0 88
  127.11674 17.0 42
  129.08287 16.0 39
  129.09444 22.0 54
  166.09647 20.0 49
  171.10512 16.0 39
  185.11702 33.0 81
  197.10971 16.0 39
  199.12238 16.0 39
  201.106 97.0 238
  201.11789 100.0 245
  213.101 16.0 39
  213.11176 61.0 149
  214.11298 16.0 39
  227.13376 16.0 39
  229.14717 18.0 44
  253.14505 18.0 44
  292.20068 20.0 49
  309.19888 32.0 78
  327.19882 55.0 135
  327.21701 408.0 999
//