ACCESSION: MSBNK-Antwerp_Univ-METOX_N104426_B8BB
RECORD_TITLE: Eicosapentaenoic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1513
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.192 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1892
MS$FOCUSED_ION: PRECURSOR_M/Z 301.2173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17936
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$SPLASH: splash10-0zfs-2795000000-018ac58bf2c2dd27b069
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0489 C6H7O- 1 95.0502 -14.17
  149.1332 C11H17- 1 149.1336 -2.63
  161.1301 C12H17- 1 161.1336 -21.57
  194.0708 C14H10O- 1 194.0737 -14.84
  201.1649 C15H21- 1 201.1649 0.27
  217.1212 C14H17O2- 1 217.1234 -9.99
  227.1066 C15H15O2- 1 227.1078 -5.21
  257.2288 C19H29- 1 257.2275 5.23
  268.142 C18H20O2- 1 268.1469 -18.28
  301.2142 C20H29O2- 1 301.2173 -10.24
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  95.0489 113.3 445
  149.1332 208.6 820
  161.1301 85.6 336
  194.0708 37.5 147
  201.1649 80.5 316
  217.1212 43 169
  227.1066 53.2 209
  257.2288 199 782
  268.142 44 173
  301.2142 254.2 999
//