ACCESSION: MSBNK-Chubu_Univ-UT000077
RECORD_TITLE: 13-HpOTrE(r); 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$NAME: 13-HpOTrE(r)
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0a6r-0191000000-9e17fe9fe7dc99979864
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  138.960 34375.0 185
  163.120 6250.0 34
  197.120 9375.0 51
  208.080 3125.0 17
  209.049 161458.3 870
  219.040 8333.3 45
  220.080 9375.0 51
  227.193 185416.7 999
  247.098 28125.0 152
  252.080 15625.0 84
  255.280 6250.0 34
  291.040 12500.0 67
  291.200 18750.0 101
  309.040 61458.3 331
  309.194 25000.0 135
//