ACCESSION: MSBNK-ISAS_Dortmund-IA000153
RECORD_TITLE: LTC4-[d5]; LC-ESI-QFT; MS2; CE: 40.0; 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_0000163.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: LTC4-[d5]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₃₀H₄₇N₃O₉S
CH$EXACT_MASS: 625.3033
CH$SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
CH$IUPAC: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
CH$LINK: CHEBI CHEBI:16978
CH$LINK: LIPIDMAPS LMFA03020003
CH$LINK: INCHIKEY GWNVDXQDILPJIG-NXOLIXFESA-N
CH$LINK: PUBCHEM CID:5280493
CH$LINK: COMPTOX DTXSID00903946

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 629.328
MS$FOCUSED_ION: PRECURSOR_M/Z 629.328
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002f-0910000000-0fba430ebbb4f2dc2d2b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  128.03550815582275 128.036 128.0355 0.06369969844862229
  143.0463466644287 143.046 143.0464 -0.37285504070434783
  210.0886812210083 210.089 210.0887 -0.08938601499221777
  254.07855415344238 254.079 254.0785 0.2131366581260519
  272.0891704559326 272.089 272.089 0.6264712377881932
  288.0660807291667 288.066 288.0663 -0.7611818298280411
  306.0770778656006 306.077 306.0768 0.9078296708355413
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  128.03550815582275 11838313.5625 665
  143.0463466644287 17772125.625 999
  210.0886812210083 3660993.4375 205
  254.07855415344238 740051.9431250001 41
  272.0891704559326 405465.45937500003 22
  288.0660807291667 7031.506550000001 0
  306.0770778656006 30716.291812499992 1
//