ACCESSION: MSBNK-ISAS_Dortmund-IA000064
RECORD_TITLE: 12-HETE-[d8]; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-004i-0309000000-b0080202d6eca8c97de9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348428165211 59.013 59.0133 3.1227138986125644
  140.14935896131726 140.149 140.1493 0.42070361581140325
  169.15060085720486 169.150 169.1504 1.1874474128974561
  184.13904317220053 184.139 184.139 0.2344544094995025
  214.14818572998047 214.148 214.1481 0.4003303343307537
  237.2460174560547 237.246 237.2462 -0.7694283208752761
  265.27749972873266 265.277 265.2774 0.3759413076228806
  283.2879621717665 283.288 283.2879 0.21946495601782848
  309.2672237820095 309.267 309.2674 -0.5697916769131656
  327.27757263183594 precursor 327.278082506909 -1.557926119502146
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01348428165211 81273.31888235293 5
  140.14935896131726 437384.7822222223 30
  169.15060085720486 292878.4422222222 20
  184.13904317220053 5238385.666666667 362
  214.14818572998047 641650.4277777778 44
  237.2460174560547 13806.479781249996 0
  265.27749972873266 1014502.7111111111 70
  283.2879621717665 142070.41055555557 9
  309.2672237820095 2143221.111111111 148
  327.27757263183594 14423389 998
//