ACCESSION: MSBNK-Chubu_Univ-UT000074
RECORD_TITLE: 13-HpOTrE(r); 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$NAME: 13-HpOTrE(r)
CH$NAME: 13S-hydroperoxy-6Z,9Z,11E-octadecatrienoic acid
CH$NAME: 13(S)-HpOTrE(gamma)
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₀O₄
CH$EXACT_MASS: 310.21441
CH$SMILES: CCCCCC(OO)C=CC=CCC=CCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1
CH$LINK: CAS 121107-97-9
CH$LINK: CAYMAN 45210
CH$LINK: LIPIDBANK DFA8151
CH$LINK: INCHIKEY LYFGXCQTRBQQMX-KYLWABQHSA-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$SPLASH: splash10-0a4l-0096000000-3e9e113a34e77348cafc
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  113.153 14583.3 20
  139.111 13541.7 19
  165.227 4166.7 6
  176.960 19791.7 27
  177.200 28125.0 39
  193.040 18750.0 26
  193.200 12500.0 17
  209.156 222916.7 308
  209.360 15625.0 22
  219.200 6250.0 9
  227.080 66666.7 92
  227.440 6250.0 9
  229.200 21875.0 30
  247.116 306250.0 423
  265.040 3125.0 4
  273.187 15625.0 22
  289.280 6250.0 9
  291.126 579166.7 800
  308.800 116666.7 161
  309.110 722916.7 999
//