ACCESSION: MSBNK-ISAS_Dortmund-IA000020
RECORD_TITLE: EPA-[d5]; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-0a4i-2059000000-ce6833c4628e21cc2165
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01349385579427 59.013 59.0134 1.5904149612400131
  208.21195348103842 208.212 208.2118 0.7371390017308811
  262.2587305704753 262.259 262.2586 0.4978691843056562
  306.2485071818034 precursor 306.248687574909 -0.5890412365722343
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.01349385579427 560163.9658333333 261
  208.21195348103842 285765.11333333334 133
  262.2587305704753 1015831.3233333332 475
  306.2485071818034 2129256.6583333337 999
//