ACCESSION: MSBNK-Antwerp_Univ-METOX_N104426_9CB7
RECORD_TITLE: Eicosapentaenoic 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 1044

CH$NAME: Eicosapentaenoic acid
CH$NAME: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₃₀O₂
CH$EXACT_MASS: 302.2246
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
CH$LINK: CAS 10417-94-4
CH$LINK: CHEBI 28364
CH$LINK: KEGG D08061
CH$LINK: LIPIDMAPS LMFA01030759
CH$LINK: PUBCHEM CID:446284
CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N
CH$LINK: CHEMSPIDER 393682

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1645
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1891
MS$FOCUSED_ION: PRECURSOR_M/Z 301.2173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40316
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$SPLASH: splash10-0udi-0049000000-4316d8ddaa5fbcdb7ee0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0145 C3H3O2- 1 71.0139 8.72
  83.0504 C5H7O- 1 83.0502 1.94
  135.1176 C10H15- 1 135.1179 -2.38
  187.145 C14H19- 1 187.1492 -22.62
  203.1774 C15H23- 1 203.1805 -15.44
  215.1782 C16H23- 1 215.1805 -10.88
  223.1701 C14H23O2- 1 223.1704 -1.31
  257.2262 C19H29- 1 257.2275 -4.87
  273.1818 C18H25O2- 1 273.186 -15.34
  283.2011 C20H27O- 1 283.2067 -19.85
  301.2166 C20H29O2- 1 301.2173 -2.26
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.0145 117.6 41
  83.0504 70.9 24
  135.1176 57.1 19
  187.145 119.4 41
  203.1774 404.8 141
  215.1782 31.4 10
  223.1701 53 18
  257.2262 825.2 288
  273.1818 156.3 54
  283.2011 52.1 18
  301.2166 2856.9 999
//