MassBank Record: UT000324



 LTD4; LC-ESI-QIT; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000324
RECORD_TITLE: LTD4; LC-ESI-QIT; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V AC$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: splash10-06ri-1890300000-1501539f69d92f671ec7 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 99.200 8333.3 307 115.040 4166.7 154 142.960 6250.0 231 143.120 14583.3 538 160.120 27083.3 999 235.120 18750.0 692 255.200 8333.3 307 289.040 8333.3 307 289.200 16666.7 615 409.200 8333.3 307 409.467 8333.3 307 495.360 4166.7 154 //