ACCESSION: MSBNK-ISAS_Dortmund-IA000161
RECORD_TITLE: 11(12)-EET-[d11]; 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_0001307.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11(12)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-
CH$LINK: CHEBI CHEBI:34130
CH$LINK: LIPIDMAPS LMFA03080004
CH$LINK: INCHIKEY DXOYQVHGIODESM-KROJNAHFSA-N
CH$LINK: PUBCHEM CID:5283204

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$FOCUSED_ION: BASE_PEAK 330.2969
MS$FOCUSED_ION: PRECURSOR_M/Z 330.2969
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1912000000-fd64e43cc00c54e6219a
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01347308688693 59.013 59.0133 2.933014878591541
  149.09712643093533 149.097 149.097 0.8479777280659456
  167.10770755343967 167.108 167.1076 0.6436178826057269
  179.10770246717664 179.108 179.1076 0.572098429427291
  208.11050415039062 208.110 208.1103 0.9809720644764836
  214.24958292643228 214.249 214.2494 0.8538013748610864
  268.29640028211804 268.296 268.2963 0.3737737646093107
  312.2860972086589 312.286 312.2862 -0.32915748807932244
  330.296637641059 precursor 330.296912738909 -0.8328804761671034
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01347308688693 840852.1711111111 196
  149.09712643093533 700328.6644444445 164
  167.10770755343967 4268274.744444445 999
  179.10770246717664 1102022.1416666666 258
  208.11050415039062 266425.3011111112 62
  214.24958292643228 261511.94222222228 61
  268.29640028211804 788947.4733333333 184
  312.2860972086589 472774.655 110
  330.296637641059 1339319.5166666666 314
//