MassBank Record: UT000085



 13-HpOTrE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000085
RECORD_TITLE: 13-HpOTrE; LC-ESI-QIT; MS2; CE:25 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$NAME: 13-HpOTrE CH$NAME: 13S-hydroperoxy-9Z,11E,15Z-octadecatrienoic acid CH$NAME: (9Z,11E,15Z)-13-Hydroperoxy-9,11,15-octadecatrienoic acid CH$NAME: 13(S)-HpOTrE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O4 CH$EXACT_MASS: 310.21441 CH$SMILES: CCC=CCC(OO)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7?,11-3-,15-12+ CH$LINK: CAS 67597-26-6 CH$LINK: CAYMAN 45220 CH$LINK: LIPIDBANK DFA8052
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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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: splash10-056u-0191000000-8b918504a2dffe79dff1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 98.880 6250.0 20 111.120 15625.0 51 195.118 114583.3 374 197.240 3125.0 10 205.120 18750.0 61 209.120 72916.7 238 227.186 306250.0 999 241.180 9375.0 31 247.040 27083.3 88 247.280 28125.0 92 255.120 18750.0 61 273.140 9375.0 31 291.155 192708.3 629 309.135 118750.0 387 //