ACCESSION: MSBNK-Antwerp_Univ-METOX_N104526_B8BB
RECORD_TITLE: Elaidic 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 1045

CH$NAME: Elaidic acid
CH$NAME: (E)-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 112-79-8
CH$LINK: CHEBI 27997
CH$LINK: KEGG C01712
CH$LINK: LIPIDMAPS LMFA01030073
CH$LINK: PUBCHEM CID:637517
CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-MDZDMXLPSA-N
CH$LINK: CHEMSPIDER 553123

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1659
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min
AC$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$FOCUSED_ION: BASE_PEAK 281.2495
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 75708
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$SPLASH: splash10-001i-0090000000-51985e0e288e324977bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0812 C8H11O- 1 123.0815 -2.6
  191.0535 C14H7O- 1 191.0502 17.12
  281.2492 C18H33O2- 1 281.2486 2.03
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  123.0812 186.5 13
  191.0535 98 7
  281.2492 13541.2 999
//