ACCESSION: MSBNK-ISAS_Dortmund-IA000121
RECORD_TITLE: 11-HETE; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-014i-0809000000-7dfb06b09f0ee4780fef
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01347274780274 59.013 59.0133 2.9272689839984767
  149.0971649169922 149.097 149.097 1.106105368847711
  167.107657623291 167.108 167.1076 0.3448274705926654
  195.10258560180665 195.103 195.1025 0.438752997263403
  257.2273880004883 257.227 257.2273 0.34211177533421094
  275.23780517578126 275.238 275.2377 0.382127089537487
  301.2170928955078 301.217 301.2173 -0.6875584244677158
  319.227490234375 precursor 319.227868554909 -1.1851112363486698
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01347274780274 239661.09649999999 5
  149.0971649169922 534240.1215000001 13
  167.107657623291 39771225 986
  195.10258560180665 732551.6375 18
  257.2273880004883 864004.8724999999 21
  275.23780517578126 1526753.4400000002 37
  301.2170928955078 2994275.8699999996 74
  319.227490234375 40253053 999
//