ACCESSION: MSBNK-ISAS_Dortmund-IA000066
RECORD_TITLE: 12-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_0001295.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HETE-[d8]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: [H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)
CH$LINK: CHEBI CHEBI:19138
CH$LINK: INCHIKEY ZNHVWPKMFKADKW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1413
CH$LINK: COMPTOX DTXSID30869349

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$SPLASH: splash10-0a4i-9842000000-6190b68910bb9a40145d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348474290636 59.013 59.0133 3.13053000522813
  140.14937422010632 140.149 140.1493 0.5295788585882133
  169.15053473578558 169.150 169.1504 0.7965442919421801
  184.13907962375217 184.139 184.139 0.4324111250747233
  214.14820946587457 214.148 214.1481 0.5111690207221913
  237.2462649875217 237.246 237.2462 0.2739243946324492
  265.2775149875217 265.277 265.2774 0.43346143207562327
  283.2880282931858 283.288 283.2879 0.4528720986131647
  309.2672610812717 309.267 309.2674 -0.4491864590571039
  327.27777099609375 precursor 327.278082506909 -0.9518230273150537
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01348474290636 1041576.5772222222 999
  140.14937422010632 205008.32555555558 196
  169.15053473578558 115672.401 110
  184.13907962375217 609073.1755555556 583
  214.14820946587457 26842.363944444445 25
  237.2462649875217 90319.86972222221 86
  265.2775149875217 384811.4 368
  283.2880282931858 36525.05750000001 34
  309.2672610812717 228762.54111111106 219
  327.27777099609375 99090.47116666667 95
//