ACCESSION: MSBNK-ISAS_Dortmund-IA000490
RECORD_TITLE: DHA-[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_1min0137.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$FOCUSED_ION: BASE_PEAK 332.264312744141
MS$FOCUSED_ION: PRECURSOR_M/Z 332.264312744141
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0049000000-55d7a6bcd71891aa47b7
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01334957232543 59.013 59.0133 0.8400195452609338
  182.19589273676286 182.196 182.1961 -1.1375832805625732
  234.22740575891214 234.227 234.2274 0.024586842418108823
  288.2745563890721 288.274 288.2744 0.5425007286163613
  332.26446481208285 precursor 332.264337644909 0.382728928224837
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.01334957232543 1462.3987 42
  182.19589273676286 783.3547333333332 22
  234.22740575891214 2269.406425 64
  288.2745563890721 14829.107333333333 422
  332.26446481208285 35090.90216666667 999
//