ACCESSION: MSBNK-ISAS_Dortmund-IA000475
RECORD_TITLE: LTD4-[d5]; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-0udi-0300090000-f8ade3b41d2efc5830f6
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  143.04663523819204 143.046 143.0463 2.343564230857514
  177.0338796770095 177.034 177.034 -0.6796603504268199
  294.23028097164666 294.231 294.231 -2.4437545783091736
  482.27566794874514 482.274 482.2744 2.629102322424346
  500.28430391159617 precursor 500.284815144909 -1.0218845291762022
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  143.04663523819204 803.0240200000001 142
  177.0338796770095 1564.7055599999999 292
  294.23028097164666 138.50877499999999 26
  482.27566794874514 366.98472 66
  500.28430391159617 5332.8430499999995 999
//