ACCESSION: MSBNK-ISAS_Dortmund-IA000123
RECORD_TITLE: 11-HETE; 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_0001289.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11-HETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+
CH$LINK: CHEBI CHEBI:72606
CH$LINK: LIPIDMAPS LMFA03060085
CH$LINK: INCHIKEY GCZRCCHPLVMMJE-RLZWZWKOSA-N
CH$LINK: PUBCHEM CID:14123410

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$FOCUSED_ION: BASE_PEAK 319.2279
MS$FOCUSED_ION: PRECURSOR_M/Z 319.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1900000000-308d3d575a23803816c5
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346549987793 59.013 59.0133 2.804450487071724
  149.09709396362305 149.097 149.097 0.6302180663491698
  167.10768432617186 167.108 167.1076 0.5046220033330973
  195.10260391235352 195.103 195.1025 0.5326039057602189
  257.2274230957031 257.227 257.2273 0.4785483621340957
  275.23789672851564 275.238 275.2377 0.714758609038631
  301.2171157836914 301.217 301.2173 -0.611572803476657
  319.22761993408204 precursor 319.227868554909 -0.7788193057024551
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01346549987793 3211412.4850000003 204
  149.09709396362305 3124665.525 198
  167.10768432617186 15720241.8 999
  195.10260391235352 193067.2375 12
  257.2274230957031 208202.40700000004 13
  275.23789672851564 180226.6005 11
  301.2171157836914 223998.74150000006 14
  319.22761993408204 655343.2385000001 41
//