ACCESSION: MSBNK-RIKEN-PR309094
RECORD_TITLE: FA 18:2+2O; 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$NAME: FA 18:2+2O
CH$COMPOUND_CLASS: Oxidized fatty acids
CH$FORMULA: C₁₈H₃₂O₄
CH$EXACT_MASS: 312.45
CH$SMILES: O=C(O)CCCCCCCC(OO)C=CC=CCCCCC
CH$IUPAC: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)
CH$LINK: INCHIKEY JGUNZIWGNMQSBM-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 8.54
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 311.2227

PK$SPLASH: splash10-03dl-0966000000-a7e29a05c12e757eff8f
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  113.09886 21.0 178
  125.09618 23.0 195
  126.93347 18.0 152
  127.10709 28.0 237
  127.11406 19.0 161
  151.12276 18.0 152
  153.12823 17.0 144
  155.09842 23.0 195
  155.10793 28.0 237
  171.10385 104.0 880
  183.01007 20.0 169
  183.10828 16.0 135
  185.10832 36.0 305
  200.09129 17.0 144
  201.1037 16.0 135
  201.11435 52.0 440
  202.11278 20.0 169
  209.14482 19.0 161
  277.21515 18.0 152
  293.21384 103.0 872
  294.21655 37.0 313
  304.83032 16.0 135
  309.21307 20.0 169
  311.2178 113.0 957
  311.23154 118.0 999
//