ACCESSION: MSBNK-ISAS_Dortmund-IA000412
RECORD_TITLE: 9(10)-EpOME-[d4]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [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 STD_neg_MSMS_1min0124.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9(10)-EpOME-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₈H₃₂O₃
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCC\C=C/CC1OC1CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-
CH$LINK: CHEBI CHEBI:34494
CH$LINK: LIPIDMAPS LMFA02000037
CH$LINK: INCHIKEY FBUKMFOXMZRGRB-YFHOEESVSA-N
CH$LINK: PUBCHEM CID:6246154

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 299.252990722656
MS$FOCUSED_ION: PRECURSOR_M/Z 299.252990722656
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0190000000-9c96e40ffc52bb598f80
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  172.10905913657078 172.109 172.1089 0.9246272028157745
  185.1144933751167 185.115 185.115 -2.7368116215030853
  280.23589526812066 280.236 280.2357 0.6967995892349244
  281.2416557690114 281.242 281.2418 -0.5128362449291286
  299.252301799209 precursor 299.252975530909 -2.2513784490871256
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  172.10905913657078 3472.4869666666673 152
  185.1144933751167 128.707574 5
  280.23589526812066 1702.1936500000002 74
  281.2416557690114 4965.399983333333 220
  299.252301799209 22729.81428571429 999
//