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MassBank Record: UT000101

15-HEPE; LC-ESI-QIT; MS2; CE:15 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000101
RECORD_TITLE: 15-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$NAME: 15-HEPE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-014i-0039000000-113c8ba746a514aabbf1
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  147.120 12500.0 1
  163.206 165625.0 11
  175.161 715625.0 46
  175.680 9375.0 1
  176.000 9375.0 1
  176.160 12500.0 1
  176.480 18750.0 1
  177.200 9375.0 1
  181.120 9375.0 1
  201.147 59375.0 4
  202.880 9375.0 1
  203.175 134375.0 9
  205.250 50000.0 3
  219.186 900000.0 58
  219.840 18750.0 1
  220.160 9375.0 1
  221.187 21875.0 1
  229.280 15625.0 1
  247.182 243750.0 16
  248.153 143750.0 9
  254.800 9375.0 1
  255.228 3187500.0 205
  255.740 18750.0 1
  256.010 31250.0 2
  256.720 9375.0 1
  273.236 146875.0 9
  299.215 1346875.0 87
  299.920 21875.0 1
  300.260 9375.0 1
  317.133 15531250.0 999
  317.920 12500.0 1
  318.560 12500.0 1
//

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