ACCESSION: MSBNK-ISAS_Dortmund-IA000112
RECORD_TITLE: 8(9)-EET-[d11]; 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_0001309.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 8(9)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-
CH$LINK: CHEBI CHEBI:34490
CH$LINK: LIPIDMAPS LMFA03080003
CH$LINK: INCHIKEY DBWQSCSXHFNTMO-TYAUOURKSA-N
CH$LINK: PUBCHEM CID:5283203

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

PK$SPLASH: splash10-00lr-1529000000-f17a04f4baa885c27777
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03431599934896 69.034 69.0342 1.6803171320864076
  123.08155005318778 123.082 123.0815 0.4066670277300885
  127.07645743233817 127.076 127.0764 0.45195125265555264
  155.07135620117188 155.071 155.0712 1.0072867938753751
  167.0713134765625 167.071 167.0712 0.6792107945319543
  190.21317647298176 190.213 190.2131 0.40203845988342957
  268.296375819615 268.296 268.2964 -0.09012564108273824
  286.3069370814732 286.307 286.3069 0.12951651961463792
  312.28609575544084 312.286 312.2863 -0.654029840997467
  330.29656982421875 precursor 330.296912738909 -1.0382013183009966
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.03431599934896 1130632.4400000002 165
  123.08155005318778 936198.3364285715 134
  127.07645743233817 814173.2292857142 117
  155.07135620117188 1290843.1266666665 189
  167.0713134765625 1468165.9 215
  190.21317647298176 796996.5473333334 116
  268.296375819615 1416351.642857143 203
  286.3069370814732 478308.40928571427 68
  312.28609575544084 1215225.5099999998 174
  330.29656982421875 6942455.392857143 999
//