ACCESSION: MSBNK-ISAS_Dortmund-IA000019
RECORD_TITLE: EPA-[d5]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [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 QExHF03_NM_0001335.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE 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
CH$LINK: COMPTOX DTXSID9041023

AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 306.2487
MS$FOCUSED_ION: PRECURSOR_M/Z 306.2487
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0029000000-68924b12bb7ceaa8e283
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013498306274414 59.013 59.0134 1.6658296999812003
  208.2119509379069 208.212 208.2118 0.7249248452305449
  262.25872802734375 262.259 262.2586 0.4881721466854727
  306.2484614054362 precursor 306.248687574909 -0.7385157291814571
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.013498306274414 154702.28333333333 15
  208.2119509379069 521082.0075 50
  262.25872802734375 2810425.0833333335 273
  306.2484614054362 10236697.583333334 999
//