ACCESSION: MSBNK-ISAS_Dortmund-IA000101
RECORD_TITLE: 14(15)-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_0001305.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14(15)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-
CH$LINK: CHEBI CHEBI:34157
CH$LINK: LIPIDMAPS LMFA03080005
CH$LINK: INCHIKEY JBSCUHKPLGKXKH-ILYOTBPNSA-N
CH$LINK: PUBCHEM CID:5283205

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$SPLASH: splash10-02u0-3798000000-15caedbd0196504268f1
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013478914896645 59.013 59.0133 3.0317724419098355
  124.16621335347493 124.166 124.1661 0.91291805842947
  150.18186696370444 150.182 150.1817 1.1117446694282418
  175.14918645222983 175.149 175.149 1.0645349377775428
  214.24961471557617 214.250 214.2495 0.5354298430570507
  219.13899103800455 219.139 219.1388 0.8717671382426415
  268.29640706380206 268.296 268.2963 0.39905060975319745
  286.30699157714844 286.307 286.3068 0.669132372782513
  312.2861328125 312.286 312.2862 -0.21514719513063196
  330.2966562906901 precursor 330.296912738909 -0.7764172445802827
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013478914896645 552817.1666666669 504
  124.16621335347493 581389.9158333334 530
  150.18186696370444 208648.02000000005 190
  175.14918645222983 511690.12500000006 466
  214.24961471557617 236800.6675 216
  219.13899103800455 471577.07666666666 429
  268.29640706380206 766652.9291666667 698
  286.30699157714844 181612.46833333335 165
  312.2861328125 468505.37000000005 427
  330.2966562906901 1095885.3699999999 999
//