ACCESSION: MSBNK-ISAS_Dortmund-IA000400
RECORD_TITLE: EPA-[d5]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID STD_neg_MSMS_1min0139.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: EPA-[d5]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₂
CH$EXACT_MASS: 302.22458
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$LINK: CHEBI CHEBI:28364
CH$LINK: LIPIDMAPS LMFA01030759
CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N
CH$LINK: PUBCHEM CID:446284

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 306.248687744141
MS$FOCUSED_ION: PRECURSOR_M/Z 306.248687744141
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0029000000-5f54520f924c42d7bdf3
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01361194362282 59.013 59.0134 3.591449108553821
  208.211773796427 208.212 208.2118 -0.1258505666289942
  262.2589244749037 262.259 262.2586 1.2372326542490022
  306.2490249487158 precursor 306.248687574909 1.1016334777777657
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.01361194362282 3769.4187 33
  208.211773796427 4519.26064 40
  262.2589244749037 22274.10783333333 199
  306.2490249487158 111460.735 999
//