ACCESSION: MSBNK-ISAS_Dortmund-IA000425
RECORD_TITLE: 11-HETE; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-014i-0900000000-9990909be3c758c792d8
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  149.09715578663744 149.097 149.097 1.0448676863755801
  167.1076568165113 167.108 167.1076 0.3399995652001003
  195.10228760857393 195.103 195.1025 -1.0886145797545668
  257.2261946589 257.227 257.2273 -4.297137590041227
  275.2374640373647 275.238 275.2377 -0.8573049235038188
  301.217796755331 301.217 301.2173 1.6491593642568165
  319.2279459438691 precursor 319.227868554909 0.24242545142507618
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  149.09715578663744 4168.905266666667 93
  167.1076568165113 44293.645500000006 999
  195.10228760857393 662.324295 16
  257.2261946589 747.90125 17
  275.2374640373647 619.87625 15
  301.217796755331 1288.8742666666667 26
  319.2279459438691 3203.57466 72
//