ACCESSION: MSBNK-ISAS_Dortmund-IA000040
RECORD_TITLE: 9-HEPE; 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_0001279.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+
CH$LINK: CHEBI CHEBI:89570
CH$LINK: LIPIDMAPS LMFA03070029
CH$LINK: INCHIKEY OXOPDAZWPWFJEW-IMCWFPBLSA-N
CH$LINK: PUBCHEM CID:16061129

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$FOCUSED_ION: BASE_PEAK 317.2122
MS$FOCUSED_ION: PRECURSOR_M/Z 317.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1619000000-c07c2c938175447e028a
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346229104435 59.013 59.0133 2.750075734562357
  69.03430265538833 69.034 69.0342 1.4870222053525934
  123.08151065602021 123.082 123.0816 -0.7258922517580007
  139.07639537138098 139.076 139.0764 -0.03328112485238387
  149.13344798368567 149.133 149.1334 0.321750095331634
  167.07126482795266 167.071 167.0713 -0.2105211807322468
  177.12838745117188 177.128 177.1284 -0.07084594070844344
  255.21167081945083 255.212 255.2117 -0.11433860273781697
  299.20137472713697 299.201 299.2014 -0.08446772986267335
  317.21178481158086 precursor 317.212218484909 -1.3671394190823916
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01346229104435 104920.64564705885 10
  69.03430265538833 1422245.8058823529 137
  123.08151065602021 1462711.1823529408 141
  139.07639537138098 663254.4676470589 64
  149.13344798368567 1544854.2647058826 149
  167.07126482795266 3044912.064705882 294
  177.12838745117188 613632.2188235293 59
  255.21167081945083 1270909.023529412 122
  299.20137472713697 654472.0676470587 63
  317.21178481158086 10317550.705882354 998
//