ACCESSION: MSBNK-Chubu_Univ-UT000163
RECORD_TITLE: 5-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$NAME: 5-HEPE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-066r-0089000000-433a5dd9f6c307882952
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  115.060 9375.0 1
  149.200 18750.0 2
  163.210 484375.0 56
  164.320 6250.0 1
  200.880 9375.0 1
  201.093 140625.0 16
  203.168 34375.0 4
  219.200 9375.0 1
  221.120 12500.0 1
  239.040 6250.0 1
  239.360 25000.0 3
  243.120 12500.0 1
  255.210 5712500.0 656
  256.480 12500.0 1
  256.800 6250.0 1
  257.360 6250.0 1
  273.264 28125.0 3
  299.191 2128125.0 244
  299.920 6250.0 1
  300.080 6250.0 1
  315.200 6250.0 1
  317.127 8700000.0 999
  318.240 6250.0 1
//