ACCESSION: MSBNK-ISAS_Dortmund-IA000015
RECORD_TITLE: 5-HpETE; LC-ESI-QFT; MS2; CE: 40.0; 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_0001297.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-HpETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)OO)CC
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+
CH$LINK: CHEBI CHEBI:91268
CH$LINK: INCHIKEY JNUUNUQHXIOFDA-XTDASVJISA-N
CH$LINK: PUBCHEM CID:5283171

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 335.2225
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2225
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9210000000-c5ffb1bb09e52f701fd6
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01345443725586 59.014 59.0135 -0.7720732398711582
  109.06585277210583 109.066 109.0658 0.4838556708702622
  129.05574729225853 129.056 129.0558 -0.4084104819948384
  155.0713542591442 155.071 155.0714 -0.2949664208557857
  163.14918240633878 163.149 163.1493 -0.7207733115156447
  203.1804060502486 203.180 203.1804 0.02977771767290216
  273.22205810546876 273.222 273.2223 -0.885339634679789
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01345443725586 308817.7081818181 999
  109.06585277210583 41742.84618181818 134
  129.05574729225853 20653.341181818178 67
  155.0713542591442 30199.957 98
  163.14918240633878 5003.407581818181 15
  203.1804060502486 37322.370272727276 120
  273.22205810546876 2843.31464 8
//