ACCESSION: MSBNK-Chubu_Univ-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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
//