ACCESSION: MSBNK-ISAS_Dortmund-IA000135
RECORD_TITLE: 5(6)-EET-[d11]; 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_0000161.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5(6)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
CH$LINK: CHEBI CHEBI:34450
CH$LINK: LIPIDMAPS LMFA03080002
CH$LINK: INCHIKEY VBQNSZQZRAGRIX-QNEBEIHSSA-N
CH$LINK: PUBCHEM CID:5283202

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$FOCUSED_ION: BASE_PEAK 330.2971
MS$FOCUSED_ION: PRECURSOR_M/Z 330.2971
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-053r-9320000000-de4d7dc2e751206dd7a8
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01352653503418 59.014 59.0135 0.44964345749999424
  83.05028533935547 83.050 83.0503 -0.1765272915830038
  115.04020843505859 115.040 115.0402 0.07332270454214065
  174.21843719482422 174.218 174.2184 0.2134953840475974
  202.24982452392578 202.250 202.2497 0.6156939950526945
  214.24989547729493 214.250 214.2499 -0.021109485114370392
  230.24464569091796 230.245 230.2445 0.6327661159367577
  268.2967041015625 268.297 268.2967 0.015287413199323086
  312.2865417480469 312.286 312.2864 0.4539040024168748
  330.2971221923828 precursor 330.296912738909 0.6341369408795623
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01352653503418 4843927.29 940
  83.05028533935547 5144097.485 999
  115.04020843505859 1499661.9049999998 291
  174.21843719482422 2057602.6100000006 399
  202.24982452392578 1268511.1249999995 245
  214.24989547729493 456163.8670000001 88
  230.24464569091796 323370.93500000006 62
  268.2967041015625 241051.1895 46
  312.2865417480469 182434.995 35
  330.2971221923828 226599.84599999996 44
//