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MassBank Record: UT000057

13-HOTrE; LC-ESI-QIT; MS2; CE:20 V; [M-H]-

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

ACCESSION: UT000057
RECORD_TITLE: 13-HOTrE; LC-ESI-QIT; MS2; CE:20 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$NAME: 13-HOTrE
CH$NAME: 13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid
CH$NAME: (9Z,11E,15Z)-13-Hydroxy-9,11,15-octadecatrienoic acid
CH$NAME: 13(S)-HOTrE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C18H30O3
CH$EXACT_MASS: 294.21949
CH$SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
CH$LINK: CAS 87984-82-5
CH$LINK: CAYMAN 39620
CH$LINK: NIKKAJI J532.646J
CH$LINK: INCHIKEY KLLGGGQNRTVBSU-FQSPHKRJSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0006-0090000000-880620469be0810d1a6f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  170.960 81250.0 3
  171.168 31250.0 1
  179.200 12500.0 1
  183.160 15625.0 1
  193.252 78125.0 3
  195.227 1140625.0 48
  195.813 15625.0 1
  196.157 396875.0 17
  205.155 325000.0 14
  206.160 12500.0 1
  220.120 137500.0 6
  220.780 12500.0 1
  221.202 1325000.0 56
  221.890 78125.0 3
  222.400 28125.0 1
  222.712 43750.0 2
  223.225 512500.0 21
  223.600 15625.0 1
  223.760 21875.0 1
  224.178 168750.0 7
  231.257 312500.0 13
  235.308 103125.0 4
  236.150 1390625.0 58
  236.880 43750.0 2
  237.190 28125.0 1
  237.360 12500.0 1
  237.760 18750.0 1
  249.280 178125.0 7
  265.280 21875.0 1
  275.263 1706250.0 71
  275.950 18750.0 1
  276.307 31250.0 1
  291.260 12500.0 1
  293.147 23846875.0 999
  293.971 84375.0 4
  294.320 15625.0 1
  294.560 15625.0 1
//

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