ACCESSION: MSBNK-Chubu_Univ-UT000313
RECORD_TITLE: LTC4; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0c00-0290044000-556a3c7aef20c3fd1ba2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  143.120 9375.0 214
  167.067 12500.0 285
  179.027 21875.0 500
  210.000 43750.0 999
  254.080 40625.0 928
  272.000 34375.0 785
  272.240 15625.0 357
  333.200 12500.0 285
  477.200 12500.0 285
  508.160 37500.0 856
  508.400 15625.0 357
  588.320 12500.0 285
  606.256 31250.0 714
  624.240 31250.0 714
  624.400 9375.0 214
//