ACCESSION: MSBNK-Chubu_Univ-UT000321
RECORD_TITLE: LTD4; 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$NAME: LTD4
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-004i-0711900000-4081f457b89ae4455e52
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  142.480 6250.0 31
  143.080 137500.0 680
  177.060 89583.3 443
  235.060 10416.7 51
  235.200 10416.7 51
  289.120 10416.7 51
  289.440 6250.0 31
  299.040 4166.7 21
  317.200 14583.3 72
  333.120 37500.0 185
  333.280 10416.7 51
  409.120 6250.0 31
  409.360 4166.7 21
  448.240 4166.7 21
  477.244 202083.3 999
  495.231 72916.7 360
//