ACCESSION: MSBNK-ISAS_Dortmund-IA000113
RECORD_TITLE: 8(9)-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_0001309.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-014i-5923000000-29a40908374a56ad727d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03432192121234 69.034 69.0342 1.7660987211285917
  123.08154678344727 123.082 123.0815 0.3801013739690207
  127.07645034790039 127.076 127.0764 0.39620181547431477
  155.07137734549386 155.071 155.0712 1.14363914032402
  167.07133592878068 167.071 167.0712 0.8135979192546132
  190.21316855294364 190.213 190.2131 0.36040074864040533
  268.296388898577 268.296 268.2964 -0.04137745790334624
  286.3069283621652 286.307 286.3069 0.099062108506438
  312.2861066545759 312.286 312.2863 -0.6191287420871309
  330.296639578683 precursor 330.296912738909 -0.8270141663918494
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.03432192121234 1763872.2999999996 999
  123.08154678344727 693429.0592857142 393
  127.07645034790039 795135.2864285714 450
  155.07137734549386 609418.5178571428 345
  167.07133592878068 413310.57999999996 234
  190.21316855294364 402264.9478571429 227
  268.296388898577 649132.9792857143 367
  286.3069283621652 199809.39642857146 113
  312.2861066545759 300133.1121428571 170
  330.296639578683 708013.4299999999 401
//