ACCESSION: MSBNK-ISAS_Dortmund-IA000089
RECORD_TITLE: 15-HETE-[d8]; 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_0001329.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-056r-1498000000-cf823d31593efda6b0d2
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348749796549 59.013 59.0134 1.4826796201811747
  114.10348383585612 114.103 114.1034 0.7347358284353889
  182.19304784138998 182.193 182.193 0.26258632308545066
  210.22448603312174 210.224 210.2243 0.884926822186074
  226.18288803100586 226.183 226.1829 -0.052917325447809666
  265.2774836222331 265.278 265.2775 -0.061738243545239345
  283.2880579630534 283.288 283.288 0.20460821981341507
  309.26722208658856 309.267 309.2673 -0.25192903173331893
  327.2777506510417 precursor 327.278082506909 -1.0139874470265509
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01348749796549 258328.785 302
  114.10348383585612 132633.74508333334 155
  182.19304784138998 626677.035 734
  210.22448603312174 91074.82699999999 106
  226.18288803100586 852877.1058333333 999
  265.2774836222331 479289.8816666666 561
  283.2880579630534 110357.76758333332 129
  309.26722208658856 760289.1908333334 891
  327.2777506510417 766708.0383333332 898
//