ACCESSION: MSBNK-ISAS_Dortmund-IA000062
RECORD_TITLE: LTD4-[d5]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [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 QExHF03_NM_0000153.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 500.2851
MS$FOCUSED_ION: PRECURSOR_M/Z 500.2851
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002f-1900000000-efe0d163a0f86c17d1fb
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  58.029490852355956 58.030 58.0295 -0.1576378228610999
  99.05651931762695 99.057 99.0565 0.19501624783181695
  143.04628067016603 143.046 143.0463 -0.13512991238922825
  160.0200988769531 160.020 160.0201 -0.0070181613969212036
  177.03404388427734 177.034 177.034 0.24788615380060017
  240.18417892456054 240.184 240.1842 -0.08774698526074239
  294.2310516357422 294.231 294.231 0.17549388811157554
  338.220964050293 338.221 338.2209 0.18937414274769354
  482.27452087402344 482.274 482.2744 0.2506332980214415
  500.2850052682977 precursor 500.284815144909 0.3800303006733725
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.029490852355956 2208069.315 53
  99.05651931762695 6497219.625 156
  143.04628067016603 41404388.2 999
  160.0200988769531 2216242.9299999997 53
  177.03404388427734 30801434 743
  240.18417892456054 1996376.8649999998 48
  294.2310516357422 2825733.77 68
  338.220964050293 2815571.085 67
  482.27452087402344 788020.4075 19
  500.2850052682977 105503.5904736842 2
//