ACCESSION: MSBNK-Chubu_Univ-UT000164
RECORD_TITLE: 5-HEPE; LC-ESI-QIT; MS2; CE:15 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$NAME: 5-HEPE
CH$NAME: 5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid
CH$NAME: (5Z,8Z,11Z,14Z,17Z)-15-Hydroxy-5,8,11,14,17-icosapentaenoic acid
CH$NAME: (+-)5-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
CH$LINK: CAS 83952-40-3
CH$LINK: CAYMAN 32200
CH$LINK: LIPIDBANK DFA8118
CH$LINK: NIKKAJI J1.881.939B
CH$LINK: INCHIKEY FTAGQROYQYQRHF-GHWNLOBHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-066r-0098000000-861ebfa2cf6b6acec06c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.040 118750.0 17
  115.200 25000.0 4
  143.120 6250.0 1
  149.360 6250.0 1
  163.151 331250.0 47
  164.160 12500.0 2
  173.120 6250.0 1
  201.178 306250.0 43
  203.272 53125.0 7
  203.440 6250.0 1
  221.120 9375.0 1
  239.280 12500.0 2
  255.197 5056250.0 710
  255.760 28125.0 4
  256.280 9375.0 1
  256.960 12500.0 2
  271.200 6250.0 1
  273.177 93750.0 13
  299.165 1837500.0 258
  317.125 7112500.0 999
  317.860 18750.0 3
//