ACCESSION: MSBNK-ISAS_Dortmund-IA000061
RECORD_TITLE: LTD4-[d5]; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-004i-0900110000-2c3391d9b04cdc284a36
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  58.02949199676514 58.030 58.0295 -0.1379166606989668
  99.05651741027832 99.057 99.0565 0.1757610890808768
  143.04629974365236 143.046 143.0463 -0.0017920607417197143
  160.02012405395507 160.020 160.0201 0.15031833541269832
  177.03399353027345 177.034 177.034 -0.03654510746136079
  240.18422622680663 240.184 240.1842 0.10919455416503998
  294.23107147216797 294.231 294.231 0.2429117529227273
  338.220947265625 338.221 338.2209 0.13974779508925494
  482.27442169189453 482.274 482.2744 0.04497832461574134
  500.2849655151367 precursor 500.284815144909 0.30056924214193625
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.02949199676514 318738.568 5
  99.05651741027832 1221462.915 22
  143.04629974365236 23200976.7 432
  160.02012405395507 1099320.1105 20
  177.03399353027345 53541287.2 998
  240.18422622680663 631523.578 11
  294.23107147216797 752690.4644999998 14
  338.220947265625 3228648.5249999994 60
  482.27442169189453 9289589.4 173
  500.2849655151367 12474178.85 232
//