MassBank Record: UT000321



 LTD4; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000321
RECORD_TITLE: LTD4; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$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: splash10-004i-0711900000-4081f457b89ae4455e52 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 142.480 6250.0 31 143.080 137500.0 680 177.060 89583.3 443 235.060 10416.7 51 235.200 10416.7 51 289.120 10416.7 51 289.440 6250.0 31 299.040 4166.7 21 317.200 14583.3 72 333.120 37500.0 185 333.280 10416.7 51 409.120 6250.0 31 409.360 4166.7 21 448.240 4166.7 21 477.244 202083.3 999 495.231 72916.7 360 //