ACCESSION: MSBNK-ISAS_Dortmund-IA000424
RECORD_TITLE: 11-HETE; 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_1min0081.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$FOCUSED_ION: BASE_PEAK 319.227905273438
MS$FOCUSED_ION: PRECURSOR_M/Z 319.227905273438
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0809000000-cdf669b0c1880cefa755
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01343638887889 59.013 59.0133 2.3111549241593976
  149.09696821927642 149.097 149.097 -0.2131546817761676
  167.1077357019542 167.108 167.1076 0.8120633304947188
  195.10224392451255 195.103 195.1025 -1.3125177148244735
  257.22662605574504 257.227 257.2273 -2.6200339349248147
  275.23759660782895 275.238 275.2377 -0.3756468356988412
  301.21708606236405 301.217 301.2173 -0.7102435218289396
  319.228213129713 precursor 319.227868554909 1.0794007602836535
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01343638887889 710.3603 13
  149.09696821927642 808.4379175 15
  167.1077357019542 37173.5155 958
  195.10224392451255 1202.07325 21
  257.22662605574504 639.6159200000001 35
  275.23759660782895 1095.60517 27
  301.21708606236405 2366.8525592 48
  319.228213129713 39947.64585714286 999
//