ACCESSION: MSBNK-ISAS_Dortmund-IA000384
RECORD_TITLE: 15-HETE-[d8]; LC-ESI-QTOF; MS2; CE: 30.0; 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_1min0108.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 15-HETE-[d8]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
CH$LINK: CHEBI CHEBI:64017
CH$LINK: LIPIDMAPS LMFA03060087
CH$LINK: INCHIKEY JSFATNQSLKRBCI-USWFWKISSA-N
CH$LINK: PUBCHEM CID:9966861

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 327.278106689453
MS$FOCUSED_ION: PRECURSOR_M/Z 327.278106689453
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0931000000-f15e4e193747bc443ca5
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  114.10318916481862 114.103 114.1034 -1.8477554689644078
  182.19244134357118 182.193 182.193 -3.0662892034076887
  210.22458681408563 210.224 210.2243 1.3643241320850412
  265.2774654118598 265.278 265.2775 -0.13038474862320149
  309.2672841389123 309.267 309.2673 -0.05128601588674586
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  114.10318916481862 496.68005 999
  182.19244134357118 65.920456 109
  210.22458681408563 141.54278 248
  265.2774654118598 87.2922385 153
  309.2672841389123 105.2623035 184
//