ACCESSION: MSBNK-Chubu_Univ-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: CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
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 CID:5280493
CH$LINK: INCHIKEY GWNVDXQDILPJIG-NXOLIXFESA-N
CH$LINK: COMPTOX DTXSID00903946

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
//