ACCESSION: MSBNK-ISAS_Dortmund-IA000122
RECORD_TITLE: 11-HETE; 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_0001289.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-014i-0901000000-008351ee7e86658d3cee
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346702575684 59.013 59.0133 2.8303070127405148
  149.09710388183595 149.097 149.097 0.6967399473435893
  167.1076560974121 167.108 167.1076 0.3356963544360693
  195.10261459350585 195.103 195.1025 0.5873502690500281
  257.22740936279297 257.227 257.2273 0.42516013251674944
  275.23783416748046 275.238 275.2377 0.4874604040461826
  301.2171035766602 301.217 301.2173 -0.6520984680052218
  319.22752685546874 precursor 319.227868554909 -1.0703935147544443
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01346702575684 1596888.7285 41
  149.09710388183595 2390145.5020000003 62
  167.1076560974121 38112051.7 999
  195.10261459350585 727969.2964999999 19
  257.22740936279297 773015.2825 20
  275.23783416748046 1106417.6975 28
  301.2171035766602 1557278.5910000005 40
  319.22752685546874 6799359.220000001 177
//