ACCESSION: MSBNK-Antwerp_Univ-METOX_N104358_5CB7
RECORD_TITLE: Behenic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-CH3]-
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 1043

CH$NAME: Behenic acid
CH$NAME: docosanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₂H₄₄O₂
CH$EXACT_MASS: 340.3341
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
CH$LINK: CAS 505-56-6
CH$LINK: CHEBI 28941
CH$LINK: KEGG C08281
CH$LINK: LIPIDMAPS LMFA01010022
CH$LINK: PUBCHEM CID:8215
CH$LINK: INCHIKEY UKMSUNONTOPOIO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7923

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1679
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min
AC$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$FOCUSED_ION: BASE_PEAK 339.3278
MS$FOCUSED_ION: PRECURSOR_M/Z 325.3112
MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6878
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$SPLASH: splash10-014i-0900000000-27331b0094809d3f1a1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.0901 C6H12O- 1 100.0894 7.76
  119.0504 C8H7O- 1 119.0502 1.09
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  100.0901 22 213
  119.0504 103.2 999
//