ACCESSION: MSBNK-Antwerp_Univ-METOX_N109926_9CB7
RECORD_TITLE: Tricosylic 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 1099

CH$NAME: Tricosylic acid
CH$NAME: tricosanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₃H₄₆O₂
CH$EXACT_MASS: 354.3498
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
CH$LINK: CAS 2433-96-7
CH$LINK: CHEBI 42394
CH$LINK: LIPIDMAPS LMFA01010023
CH$LINK: PUBCHEM CID:17085
CH$LINK: INCHIKEY XEZVDURJDFGERA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16170

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1699
AC$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$FOCUSED_ION: BASE_PEAK 353.3428
MS$FOCUSED_ION: PRECURSOR_M/Z 353.3425
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1393233
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$SPLASH: splash10-0udi-0009000000-36f82dd10d3f98de0fb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  255.2338 C16H31O2- 1 255.233 3.39
  294.1039 C22H14O- 1 294.105 -3.62
  335.3324 C23H43O- 1 335.3319 1.4
  353.3435 C23H45O2- 1 353.3425 2.83
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  255.2338 537.8 4
  294.1039 208.1 1
  335.3324 161.5 1
  353.3435 111529.7 999
//