ACCESSION: MSBNK-ISAS_Dortmund-IA000114
RECORD_TITLE: 8(9)-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_0001309.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-014i-9500000000-e6422762ebf481bfe32d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03432137625558 69.034 69.0342 1.7582047098670412
  123.08155114310128 123.082 123.0815 0.41552224565044443
  127.07645525251117 127.076 127.0764 0.43479757967671023
  155.0713882446289 155.071 155.0712 1.2139238549882703
  167.07135009765625 167.071 167.0712 0.8984053280601746
  190.2131859915597 190.213 190.2131 0.45208011284522914
  268.296397617885 268.296 268.2964 -0.008878669117084908
  286.30704171316967 286.307 286.3069 0.494969452913037
  312.2860586983817 312.286 312.2863 -0.7726935772926092
  330.29654366629467 precursor 330.296912738909 -1.1173965002669266
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.03432137625558 1649325.5214285713 999
  123.08155114310128 269449.81571428577 163
  127.07645525251117 447664.76142857136 271
  155.0713882446289 185439.3135714286 112
  167.07135009765625 47962.18635714286 28
  190.2131859915597 130597.11857142857 79
  268.296397617885 130975.4275 79
  286.30704171316967 29787.50071428571 18
  312.2860586983817 34617.785285714286 20
  330.29654366629467 38638.96742857143 23
//