ACCESSION: MSBNK-Chubu_Univ-UT000104
RECORD_TITLE: 15-HEPE; LC-ESI-QIT; MS2; CE:30 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$NAME: 15-HEPE
CH$NAME: 15-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid
CH$NAME: (5Z,8Z,11Z,14Z,17Z)-15-Hydroxy-5,8,11,14,17-icosapentaenoic acid
CH$NAME: (+-)15-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1
CH$LINK: CAS 88852-33-9
CH$LINK: CAYMAN 32700
CH$LINK: LIPIDBANK DFA8126
CH$LINK: NIKKAJI J1.881.939B
CH$LINK: INCHIKEY WLKCSMCLEKGITB-DBVSHIMFSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-014i-0396000000-2798ccb021d4d2b7bf2f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  111.120 9375.0 15
  121.040 21875.0 34
  147.360 9375.0 15
  149.360 9375.0 15
  161.100 9375.0 15
  163.040 15625.0 24
  173.120 18750.0 29
  175.111 215625.0 335
  177.120 9375.0 15
  190.960 9375.0 15
  191.120 9375.0 15
  201.133 78125.0 121
  203.200 21875.0 34
  218.960 28125.0 44
  219.178 78125.0 121
  221.016 34375.0 53
  229.040 12500.0 19
  245.120 6250.0 10
  247.088 96875.0 150
  255.193 278125.0 432
  255.440 18750.0 29
  273.040 28125.0 44
  281.120 28125.0 44
  289.280 6250.0 10
  299.112 131250.0 204
  317.157 643750.0 999
//