ACCESSION: MSBNK-Antwerp_Univ-METOX_N106726_B8BB
RECORD_TITLE: Nervonic acid; LC-ESI-QTOF; MS2; CE: 20eV; 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 1067

CH$NAME: Nervonic acid
CH$NAME: (Z)-tetracos-15-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₆O₂
CH$EXACT_MASS: 366.3498
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-
CH$LINK: CAS 506-37-6
CH$LINK: CHEBI 44247
CH$LINK: KEGG C08323
CH$LINK: LIPIDMAPS LMFA01030092
CH$LINK: PUBCHEM CID:5281120
CH$LINK: INCHIKEY GWHCXVQVJPWHRF-KTKRTIGZSA-N
CH$LINK: CHEMSPIDER 4444565

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1700
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min
AC$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$FOCUSED_ION: BASE_PEAK 365.3428
MS$FOCUSED_ION: PRECURSOR_M/Z 365.3425
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3047233
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$SPLASH: splash10-014i-0009000000-950dcb42ada6b711f847
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  179.052 C13H7O- 1 179.0502 9.85
  283.2651 C18H35O2- 1 283.2643 2.83
  365.343 C24H45O2- 1 365.3425 1.42
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  179.052 170.4 2
  283.2651 885.2 13
  365.343 65557.4 999
//