ACCESSION: MSBNK-Antwerp_Univ-METOX_N109626_9C9C
RECORD_TITLE: Lignoceric acid; LC-ESI-QTOF; MS2; CE: 40eV; 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 1096

CH$NAME: Lignoceric acid
CH$NAME: tetracosanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₈O₂
CH$EXACT_MASS: 368.3654
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
CH$LINK: CAS 557-59-5
CH$LINK: CHEBI 28866
CH$LINK: KEGG C08320
CH$LINK: LIPIDMAPS LMFA01010024
CH$LINK: PUBCHEM CID:11197
CH$LINK: INCHIKEY QZZGJDVWLFXDLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10724

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1357
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.140 min
AC$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$FOCUSED_ION: BASE_PEAK 367.3594
MS$FOCUSED_ION: PRECURSOR_M/Z 367.3582
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7213
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$SPLASH: splash10-014i-2009000000-3d48cfa64cd52d2f2ec2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0496 C5H7O- 1 83.0502 -8.12
  173.0357 C14H5- 1 173.0397 -22.76
  349.3431 C24H45O- 1 349.3476 -12.74
  367.3577 C24H47O2- 1 367.3582 -1.27
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  83.0496 82 360
  173.0357 24 105
  349.3431 47.8 210
  367.3577 227.5 999
//