ACCESSION: MSBNK-ISAS_Dortmund-IA000090
RECORD_TITLE: 15-HETE-[d8]; 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_0001329.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$FOCUSED_ION: BASE_PEAK 327.2781
MS$FOCUSED_ION: PRECURSOR_M/Z 327.2781
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9553000000-9bc6d5bde3889bf5e43d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013487729159266 59.013 59.0134 1.4865972689469509
  114.10349065607244 114.103 114.1034 0.7945080729380958
  182.19307500665838 182.193 182.193 0.41168792636726437
  210.2245067249645 210.224 210.2243 0.9833542767850176
  226.18291265314275 226.183 226.1829 0.05594208388997326
  265.27751020951706 265.278 265.2775 0.03848617794749141
  283.2880498712713 283.288 283.288 0.17604441873960155
  309.267314564098 309.267 309.2673 0.047092266249678216
  327.2777848677202 precursor 327.278082506909 -0.9094381956935788
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.013487729159266 457474.6290909091 999
  114.10349065607244 104746.04281818181 228
  182.19307500665838 149680.0427272727 327
  210.2245067249645 39919.278 87
  226.18291265314275 92831.33445454545 203
  265.27751020951706 134910.32181818184 294
  283.2880498712713 22925.563727272725 49
  309.267314564098 132226.39945454543 288
  327.2777848677202 60058.03590909091 131
//