ACCESSION: MSBNK-ISAS_Dortmund-IA000108
RECORD_TITLE: DHA-[d5]; LC-ESI-QFT; MS2; CE: 40.0; 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_0001353.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: DHA-[d5]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₂
CH$EXACT_MASS: 328.24023
CH$SMILES: C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O
CH$IUPAC: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
CH$LINK: CHEBI CHEBI:28125
CH$LINK: LIPIDMAPS LMFA01030185
CH$LINK: INCHIKEY MBMBGCFOFBJSGT-KUBAVDMBSA-N
CH$LINK: PUBCHEM CID:445580

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 332.2643
MS$FOCUSED_ION: PRECURSOR_M/Z 332.2643
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9011000000-105cf049b17782d01d62
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346889295076 59.013 59.0133 2.8619472349404806
  182.1961525364926 182.196 182.1961 0.28835135657355404
  234.22738647460938 234.227 234.2274 -0.05774469858659689
  260.24305162931745 260.243 260.2429 0.582645357141773
  288.27440121299344 288.274 288.2744 0.0042077735895539575
  314.2537485758464 314.254 314.2538 -0.16363892388347706
  332.2641537314967 precursor 332.264337644909 -0.5535153534641377
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01346889295076 2006257.7157894738 999
  182.1961525364926 32000.27110526316 15
  234.22738647460938 126313.67873684212 62
  260.24305162931745 59428.00763157896 29
  288.27440121299344 242286.31736842106 120
  314.2537485758464 17549.0215 8
  332.2641537314967 227598.477368421 113
//