ACCESSION: MSBNK-ISAS_Dortmund-IA000476
RECORD_TITLE: LTD4-[d5]; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-004l-1900100000-f9e065389b31838d1b22
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  58.029296862481154 58.030 58.0295 -3.5005905417960417
  99.05601484816496 99.057 99.0565 -4.897728417987617
  143.04617342383133 143.046 143.0463 -0.8848615354386041
  160.0196598095132 160.020 160.0201 -2.7508449676834834
  177.0341806553502 177.034 177.034 1.0204556765074233
  240.18436561206312 240.184 240.1842 0.6895210556237713
  294.2307788344333 294.231 294.231 -0.751673231915435
  338.2204312802269 338.221 338.2209 -1.3858391752974129
  482.2754033668123 482.274 482.2744 2.0804894730025536
  500.2842283738038 precursor 500.284815144909 -1.1728741057643426
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.029296862481154 422.58157000000006 113
  99.05601484816496 650.5873 171
  143.04617342383133 2789.2859799999997 819
  160.0196598095132 123.064476 31
  177.0341806553502 3552.8988000000004 999
  240.18436561206312 92.07043049999999 27
  294.2307788344333 125.06462133333333 36
  338.2204312802269 407.3045675000001 111
  482.2754033668123 729.3238625 204
  500.2842283738038 611.882072 169
//