ACCESSION: MSBNK-Antwerp_Univ-METOX_N106926_B8BB
RECORD_TITLE: Oleic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1069

CH$NAME: Oleic acid
CH$NAME: (Z)-octadec-9-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₄O₂
CH$EXACT_MASS: 282.2559
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
CH$LINK: CAS 112-80-1
CH$LINK: CHEBI 16196
CH$LINK: KEGG C00712
CH$LINK: LIPIDMAPS LMFA01030002
CH$LINK: PUBCHEM CID:445639
CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-KTKRTIGZSA-N
CH$LINK: CHEMSPIDER 393217

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 98-1632
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 281.249
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 57543
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-001i-0090000000-4e06d61d7a44bb42555a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  196.185 C13H24O- 1 196.1833 8.68
  256.2398 C16H32O2- 1 256.2408 -3.93
  281.2479 C18H33O2- 1 281.2486 -2.57
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  196.185 25 2
  256.2398 52.3 4
  281.2479 10472 999
//