ACCESSION: MSBNK-Chubu_Univ-UT000136
RECORD_TITLE: 18-HEPE; LC-ESI-QIT; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: 18-HEPE
CH$NAME: 18-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid
CH$NAME: (+-)18-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+
CH$LINK: CAS 141110-17-0
CH$LINK: CAYMAN 32840
CH$LINK: INCHIKEY LRWYBGFSVUBWMO-UXNZXXPISA-N

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-014i-0039000000-ee514326718a8bf90aea
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  149.120 9375.0 1
  163.243 156250.0 11
  215.200 893750.0 61
  217.120 15625.0 1
  219.280 9375.0 1
  221.280 9375.0 1
  239.040 50000.0 3
  239.225 84375.0 6
  245.160 28125.0 2
  255.242 1781250.0 122
  255.933 25000.0 2
  256.720 9375.0 1
  259.218 634375.0 43
  271.040 18750.0 1
  271.280 12500.0 1
  273.195 425000.0 29
  274.240 9375.0 1
  274.880 9375.0 1
  281.280 18750.0 1
  299.201 1296875.0 89
  299.940 12500.0 1
  300.640 9375.0 1
  317.138 14603125.0 999
  317.569 100000.0 7
  317.920 15625.0 1
  318.400 12500.0 1
  318.880 9375.0 1
//