ACCESSION: MSBNK-Chubu_Univ-UT000320
RECORD_TITLE: LTD4; LC-ESI-QIT; MS2; CE:30 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$NAME: LTD4
CH$NAME: 5S-hydroxy-6R-S-cysteinylglycinyl-7E,9E,11Z,14Z-eicosatetraenoic acid
CH$NAME: N-[S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-1-Hydroxy-4-carboxybutyl]-2,4,6,9-pentadecatetren-1-yl]-L-cysteinyl]glycine
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₅H₄₀N₂O₆S
CH$EXACT_MASS: 496.26071
CH$SMILES: CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
CH$LINK: CAS 73836-78-9
CH$LINK: CAYMAN 20310
CH$LINK: LIPIDBANK XPR3301
CH$LINK: NIKKAJI J264.599H
CH$LINK: INCHIKEY YEESKJGWJFYOOK-IJHYULJSSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-004i-0301900000-87c9a8bde7b5634e0912
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  143.032 150000.0 261
  160.013 10416.7 18
  177.021 185416.7 322
  255.280 4166.7 7
  289.100 12500.0 22
  317.200 27083.3 47
  333.049 47916.7 83
  351.109 35416.7 62
  379.120 14583.3 25
  379.240 4166.7 7
  409.120 6250.0 11
  409.360 14583.3 25
  433.149 29166.7 51
  451.360 8333.3 14
  477.262 575000.0 999
  495.204 327083.3 568
//