MassBank Record: UT000322



 LTD4; LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000322
RECORD_TITLE: LTD4; LC-ESI-QIT; MS2; CE:40 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$NAME: LTD4 CH$NAME: 5S-hydroxy-6R-S-cysteinylglycinyl-7E,9E,11Z,14Z-eicosatetraenoic acid CH$NAME: N-[S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-1-Hydroxy-4-carboxybutyl]-2,4,6,9-pentadecatetren-1-yl]-L-cysteinyl]glycine CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid CH$FORMULA: C25H40N2O6S CH$EXACT_MASS: 496.26071 CH$SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O CH$IUPAC: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 CH$LINK: CAS 73836-78-9 CH$LINK: CAYMAN 20310 CH$LINK: LIPIDBANK XPR3301 CH$LINK: NIKKAJI J264.599H
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V AC$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: splash10-0006-0934400000-4126becd41e396880e6b PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 98.960 10416.7 131 142.982 79166.7 999 176.927 25000.0 315 255.120 8333.3 105 289.170 33333.3 421 317.040 8333.3 105 332.880 18750.0 237 333.168 18750.0 237 379.200 8333.3 105 408.400 4166.7 53 409.240 31250.0 394 477.280 14583.3 184 //