MassBank Record: UT000314



 LTC4; LC-ESI-QIT; MS2; CE:45 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000314
RECORD_TITLE: LTC4; LC-ESI-QIT; MS2; CE:45 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$NAME: LTC4 CH$NAME: 5S-hydoxy-6R-S-g-glutamylcysteinylglycinyl-7E,9E,11Z,14Z-eicosatetraenoic acid CH$NAME: N-[S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-Carboxy-1-hydroxybutyl]-2,4,6,9-pentadecatetren-1-yl]-N-(L-gamma-glutamyl)-L-cysteinyl]glycine CH$NAME: Leukotriene C4 CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid CH$FORMULA: C30H47N3O9S CH$EXACT_MASS: 625.30330 CH$SMILES: C(NCC(O)=O)(=O)C(NC(=O)CCC([H])(N)C(O)=O)(CSC([H])(C=CC=CC=CCC=CCCCCC)C([H])(O)CCCC(O)=O)[H] CH$IUPAC: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 CH$LINK: CAS 72025-60-6 CH$LINK: CAYMAN 20210 CH$LINK: CHEBI 16978 CH$LINK: KEGG C02166 CH$LINK: LIPIDBANK XPR3201 CH$LINK: NIKKAJI J263.860F CH$LINK: PUBCHEM 5241
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V AC$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: splash10-0un9-0492001000-2801dff9e15f1a96421c PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 166.800 6250.0 200 178.960 21875.0 699 181.040 9375.0 300 210.080 12500.0 400 228.000 6250.0 200 228.160 6250.0 200 254.080 31250.0 999 272.000 28125.0 899 333.040 15625.0 500 351.120 9375.0 300 588.560 6250.0 200 606.320 15625.0 500 //