ACCESSION: MSBNK-Antwerp_Univ-METOX_N104626_9CB7
RECORD_TITLE: Erucic acid; LC-ESI-QTOF; MS2; CE: 10eV; 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 1046

CH$NAME: Erucic acid
CH$NAME: (Z)-docos-13-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₂H₄₂O₂
CH$EXACT_MASS: 338.3185
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
CH$LINK: CAS 112-86-7
CH$LINK: CHEBI 28792
CH$LINK: KEGG C08316
CH$LINK: LIPIDMAPS LMFA01030089
CH$LINK: PUBCHEM CID:5281116
CH$LINK: INCHIKEY DPUOLQHDNGRHBS-KTKRTIGZSA-N
CH$LINK: CHEMSPIDER 4444561

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1690
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$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$FOCUSED_ION: BASE_PEAK 337.3118
MS$FOCUSED_ION: PRECURSOR_M/Z 337.3112
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 360842
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$SPLASH: splash10-000i-0009000000-9d47be14e910eb32588d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  255.2329 C16H31O2- 1 255.233 -0.13
  256.2353 C16H32O2- 1 256.2408 -21.38
  301.1227 C21H17O2- 1 301.1234 -2.3
  335.3009 C22H39O2- 1 335.2956 15.81
  337.3115 C22H41O2- 1 337.3112 1.01
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  255.2329 1922.4 32
  256.2353 296.4 5
  301.1227 80.7 1
  335.3009 128.4 2
  337.3115 58399.1 999
//