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MassBank Record: PR309074

FA 18:5+2O; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR309074
RECORD_TITLE: FA 18:5+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$NAME: FA 18:5+2O
CH$COMPOUND_CLASS: Oxidized fatty acids
CH$FORMULA: C18H26O4
CH$EXACT_MASS: 306.402
CH$SMILES: O=C(O)CCCCCCCC(=O)C=CC=CC=CC(=O)CC
CH$IUPAC: InChI=1S/C18H26O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14H,2-5,9,11,13,15H2,1H3,(H,21,22)
CH$LINK: INCHIKEY PQPRTPXWQQQKJC-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 7.63
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 305.1746

PK$SPLASH: splash10-0a4r-0936000000-4e53036d4a166c58fddd
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  108.50027 20.0 65
  117.0704 25.0 81
  119.05215 20.0 65
  123.07949 16.0 52
  125.09392 19.0 62
  125.10072 60.0 195
  135.07986 183.0 594
  136.07603 35.0 114
  136.0901 18.0 58
  165.12527 18.0 58
  169.08855 20.0 65
  191.14696 19.0 62
  201.11424 25.0 81
  207.10275 20.0 65
  249.14517 70.0 227
  250.14809 18.0 58
  259.17227 24.0 78
  263.16122 17.0 55
  289.16898 18.0 58
  305.17468 308.0 999
//

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