ACCESSION: MSBNK-ISAS_Dortmund-IA000107
RECORD_TITLE: DHA-[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_0001353.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-0540-4096000000-3ba875121dd0403b2aeb
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346988677979 59.013 59.0133 2.8787879983694955
  182.19612503051758 182.196 182.1961 0.13738229071232425
  234.22739868164064 234.227 234.2274 -0.005628544584118963
  260.2431015014648 260.243 260.2429 0.77428227561117
  288.2743286132812 288.274 288.2744 -0.24763461051063893
  314.2535400390625 314.254 314.2538 -0.8272324392337025
  332.26410522460935 precursor 332.264337644909 -0.6995041998126306
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01346988677979 1538917.3750000002 614
  182.19612503051758 210577.06749999998 83
  234.22739868164064 754758.6065 301
  260.2431015014648 138368.69120000003 55
  288.2743286132812 2502123.12 999
  314.2535400390625 95055.12224999999 38
  332.26410522460935 2302725.13 920
//