ACCESSION: MSBNK-Antwerp_Univ-METOX_N100927_9C9C
RECORD_TITLE: Arachidic 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 1009

CH$NAME: Arachidic acid
CH$NAME: icosanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₄₀O₂
CH$EXACT_MASS: 312.3028
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
CH$LINK: CAS 506-30-9
CH$LINK: CHEBI 28822
CH$LINK: KEGG C06425
CH$LINK: LIPIDMAPS LMFA01010020
CH$LINK: PUBCHEM CID:10467
CH$LINK: INCHIKEY VKOBVWXKNCXXDE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10035

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1661
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min
AC$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$FOCUSED_ION: BASE_PEAK 311.2955
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2956
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14033
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$SPLASH: splash10-03xu-0907000000-6b520cb81b07d504ab4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0476 C8H7O- 1 119.0502 -21.78
  191.9993 C16- 1 192.0005 -6.75
  311.2899 C20H39O2- 1 311.2956 -18.12
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  119.0476 53.6 692
  191.9993 39.2 506
  311.2899 77.3 999
//