ACCESSION: MSBNK-ISAS_Dortmund-IA000382
RECORD_TITLE: 15-HETE-[d8]; 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_1min0108.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-004i-0139000000-a1995d0cc7c6bad8e109
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01335991529362 59.013 59.0134 -0.6792475331659094
  114.10392487047449 114.103 114.1034 4.599954729595263
  182.19272757792572 182.193 182.193 -1.495238973540025
  210.22456034306737 210.224 210.2243 1.2384061564391904
  226.18269652537447 226.183 226.1829 -0.8996021604891787
  265.2766385970796 265.278 265.2775 -3.247176712499078
  283.28774353039137 283.288 283.288 -0.9053317072103482
  309.2670746050024 309.267 309.2673 -0.7288031990497136
  327.27809481093743 precursor 327.278082506909 0.03759502723322804
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01335991529362 206.9307 9
  114.10392487047449 194.570221 8
  182.19272757792572 2790.21124 131
  210.22456034306737 146.590825 7
  226.18269652537447 7359.493942857143 346
  265.2766385970796 1987.2979000000003 88
  283.28774353039137 482.93562499999996 24
  309.2670746050024 4844.754957142856 226
  327.27809481093743 21291.210714285717 999
//