ACCESSION: MSBNK-ISAS_Dortmund-IA000429
RECORD_TITLE: 5,6-DiHETE; LC-ESI-QTOF; MS2; CE: 30.0; 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_1min0116.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5,6-DiHETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1
CH$LINK: CHEBI CHEBI:138295
CH$LINK: LIPIDMAPS LMFA03060017
CH$LINK: INCHIKEY UVZBUUTTYHTDRR-NSEFZGNTSA-N
CH$LINK: PUBCHEM CID:5283160

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 335.222808837891
MS$FOCUSED_ION: PRECURSOR_M/Z 335.222808837891
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-066r-9600000000-d7f384103fd35178f529
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01362606319582 59.013 59.0134 3.8307095646933913
  69.03435722811717 69.034 69.0342 2.27753949744718
  115.03967399191521 115.040 115.04 -2.8338672183413656
  163.14946922505516 163.149 163.1492 1.650176986064444
  189.16448325131262 189.165 189.1648 -1.674458923627886
  219.17580035105993 219.175 219.1753 2.2828806892968325
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01362606319582 5815.98995 999
  69.03435722811717 4447.332 560
  115.03967399191521 5945.5077 752
  163.14946922505516 600.00188 149
  189.16448325131262 395.98935 70
  219.17580035105993 244.80011 30
//