ACCESSION: MSBNK-Antwerp_Univ-METOX_N108126_B8BB
RECORD_TITLE: Petroselinic 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 1081

CH$NAME: Petroselinic acid
CH$NAME: (Z)-octadec-6-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₄O₂
CH$EXACT_MASS: 282.2559
CH$SMILES: CCCCCCCCCCC/C=C\CCCCC(O)=O
CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
CH$LINK: CAS 593-39-5
CH$LINK: CHEBI 28194
CH$LINK: KEGG C08363
CH$LINK: LIPIDMAPS LMFA01030066
CH$LINK: PUBCHEM CID:5281125
CH$LINK: INCHIKEY CNVZJPUDSLNTQU-SEYXRHQNSA-N
CH$LINK: CHEMSPIDER 4444569

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1689
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min
AC$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$FOCUSED_ION: BASE_PEAK 281.2505
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35848
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$SPLASH: splash10-001i-1090000000-c0a217ad0eac6090f486
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0139 C3H3O2- 1 71.0139 0.21
  81.0352 C5H5O- 1 81.0346 7.79
  83.0503 C5H7O- 1 83.0502 0.76
  93.0327 C6H5O- 1 93.0346 -20.76
  223.081 C15H11O2- 1 223.0765 20.23
  235.2107 C16H27O- 1 235.2067 16.76
  261.2204 C18H29O- 1 261.2224 -7.45
  263.2396 C18H31O- 1 263.238 6.1
  281.2497 C18H33O2- 1 281.2486 3.84
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  71.0139 152.9 29
  81.0352 94.9 18
  83.0503 683.2 130
  93.0327 145.7 27
  223.081 25 4
  235.2107 101 19
  261.2204 58.3 11
  263.2396 220.5 42
  281.2497 5228.1 999
//