ACCESSION: MSBNK-ISAS_Dortmund-IA000073
RECORD_TITLE: 5-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_0000133.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+
CH$LINK: CHEBI CHEBI:72801
CH$LINK: LIPIDMAPS LMFA03070027
CH$LINK: INCHIKEY FTAGQROYQYQRHF-FCWZHQICSA-N
CH$LINK: PUBCHEM CID:6439678

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$SPLASH: splash10-066r-1892000000-94d854085b4609bb68ac
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.0135129292806 59.014 59.0135 0.21909021831355097
  71.01368677048455 71.014 71.0137 -0.1862952562538435
  93.07107834588913 93.071 93.0711 -0.23266202789446488
  115.0401618594215 115.040 115.0402 -0.33154130900072365
  121.10240028018043 121.102 121.1023 0.8280617331952752
  163.14942568824404 163.149 163.1494 0.15745227401039125
  201.16506958007812 201.165 201.1651 -0.15121868490290602
  255.21194312686012 255.212 255.2119 0.16898451876601164
  299.20172119140625 299.202 299.2017 0.0708264900679249
  317.21216546921505 precursor 317.212218484909 -0.16713005006901457
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0135129292806 7212782.095238095 152
  71.01368677048455 1425103.1714285712 30
  93.07107834588913 1610804.90952381 33
  115.0401618594215 47426655.428571425 999
  121.10240028018043 2397268.238095238 50
  163.14942568824404 1817718.585714286 38
  201.16506958007812 11102076.714285715 233
  255.21194312686012 28372903.61904762 597
  299.20172119140625 14241587.19047619 299
  317.21216546921505 17330134.523809522 364
//