MassBank Record: UT000315



 LTC4; LC-ESI-QIT; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000315
RECORD_TITLE: LTC4; 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$NAME: LTC4 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V AC$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: splash10-01t9-0970000000-e6b8d4063abe84fe54f6 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 128.080 15625.0 500 142.960 9375.0 300 179.040 31250.0 999 210.080 25000.0 799 254.067 15625.0 500 272.160 6250.0 200 //