MassBank Record: UT000312



 LTC4; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000312
RECORD_TITLE: LTC4; 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$NAME: LTC4 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$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: splash10-00di-0020019000-c37ade6bbbbb0db63082 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 179.000 59375.0 109 210.080 21875.0 40 235.920 6250.0 11 254.000 84375.0 155 254.240 12500.0 23 271.920 43750.0 80 272.080 50000.0 92 477.200 15625.0 29 495.280 21875.0 40 508.270 56250.0 103 547.200 9375.0 17 588.080 6250.0 11 588.400 15625.0 29 606.295 109375.0 201 606.560 15625.0 29 624.274 543750.0 999 //