ACCESSION: MSBNK-Antwerp_Univ-METOX_N103426_9CB7
RECORD_TITLE: Capric 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 1034

CH$NAME: Capric acid
CH$NAME: decanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₂₀O₂
CH$EXACT_MASS: 172.1463
CH$SMILES: CCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
CH$LINK: CAS 111-27-3
CH$LINK: CHEBI 30813
CH$LINK: KEGG C01571
CH$LINK: LIPIDMAPS LMFA01010010
CH$LINK: PUBCHEM CID:2969
CH$LINK: INCHIKEY GHVNFZFCNZKVNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2863

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-1600
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min
AC$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$FOCUSED_ION: BASE_PEAK 384.1825
MS$FOCUSED_ION: PRECURSOR_M/Z 171.1391
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 55981
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$SPLASH: splash10-00di-0900000000-176f6f1968b09793a3bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.1098 C10H15O- 1 151.1128 -20.36
  171.1392 C10H19O2- 1 171.1391 0.58
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  151.1098 107.6 11
  171.1392 9254.6 999
//