ACCESSION: MSBNK-ISAS_Dortmund-IA000477
RECORD_TITLE: LTD4-[d5]; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID STD_neg_MSMS_1min0222.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: LTD4-[d5]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₅H₄₀N₂O₆S
CH$EXACT_MASS: 496.26071
CH$SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
CH$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$LINK: CHEBI CHEBI:28666
CH$LINK: LIPIDMAPS LMFA03020006
CH$LINK: INCHIKEY YEESKJGWJFYOOK-IJHYULJSSA-N
CH$LINK: PUBCHEM CID:5280878

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 500.284790039063
MS$FOCUSED_ION: PRECURSOR_M/Z 500.284790039063
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002f-2900000000-6eefccb65260a218ab8c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  58.02953722320619 58.030 58.0295 0.6414531608163307
  99.05668744657208 99.057 99.0565 1.892319757832019
  143.0462710064775 143.046 143.0463 -0.2026862807138996
  160.01987886838415 160.020 160.0201 -1.3818989980593002
  177.03399662966825 177.034 177.034 -0.019037765383874805
  240.18493560955818 240.184 240.1842 3.0626892117673643
  294.2320028247726 294.231 294.231 3.408290671609679
  338.21958427507985 338.221 338.2209 -3.8901348796557373
  482.27497141916007 482.274 482.2744 1.1848424051809723
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.02953722320619 655.1523500000001 247
  99.05668744657208 510.78065000000004 192
  143.0462710064775 2780.6313800000003 999
  160.01987886838415 151.3215 61
  177.03399662966825 1647.1376599999999 615
  240.18493560955818 244.32225 80
  294.2320028247726 158.12447 60
  338.21958427507985 206.56482 71
  482.27497141916007 176.27559 83
//