ACCESSION: MSBNK-ISAS_Dortmund-IA000057
RECORD_TITLE: 12(13)-EpOME-[d4]; 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_0001303.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12(13)-EpOME-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₈H₃₂O₃
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCCC1OC1C\C=C/CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-
CH$LINK: CHEBI CHEBI:38299
CH$LINK: LIPIDMAPS LMFA02000038
CH$LINK: INCHIKEY CCPPLLJZDQAOHD-FLIBITNWSA-N
CH$LINK: PUBCHEM CID:5356421

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$FOCUSED_ION: BASE_PEAK 299.253
MS$FOCUSED_ION: PRECURSOR_M/Z 299.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0590000000-1f33bf4aa4fdb2bc9b48
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01347133091518 59.013 59.0134 1.2087240386315565
  114.1034497347745 114.103 114.1034 0.43587460592185506
  185.15148093483666 185.152 185.1515 -0.10297061244931037
  198.15773148970172 198.158 198.1578 -0.3457360664292632
  281.24179632013494 281.242 281.2419 -0.36865013727940765
  299.25229436700994 precursor 299.252975530909 -2.2762142894191144
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01347133091518 72287.56514285714 136
  114.1034497347745 39845.70490909091 78
  185.15148093483666 88903.64836363638 174
  198.15773148970172 463510.44272727275 908
  281.24179632013494 416878.1154545454 816
  299.25229436700994 509498.78181818186 999
//