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MassBank Record: UT000056

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

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

ACCESSION: UT000056
RECORD_TITLE: 13-HOTrE; 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$NAME: 13-HOTrE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-0006-0090000000-7b4b6c747eb8710a930d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  193.120 21875.0 1
  195.238 165625.0 5
  196.255 118750.0 4
  196.560 21875.0 1
  205.200 40625.0 1
  205.360 28125.0 1
  220.253 15625.0 1
  221.176 593750.0 19
  222.000 21875.0 1
  223.112 115625.0 4
  223.440 18750.0 1
  223.733 21875.0 1
  224.139 100000.0 3
  230.480 15625.0 1
  231.240 68750.0 2
  231.440 106250.0 3
  235.280 25000.0 1
  236.160 1340625.0 44
  236.967 140625.0 5
  237.680 15625.0 1
  249.280 18750.0 1
  275.267 465625.0 15
  275.600 46875.0 2
  293.153 30431250.0 999
  293.913 137500.0 5
  294.380 18750.0 1
  294.560 18750.0 1
//

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