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MassBank Record: MSBNK-Athens_Univ-AU108705

Decoquinate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU108705
RECORD_TITLE: Decoquinate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1087

CH$NAME: Decoquinate
CH$NAME: ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H35NO5
CH$EXACT_MASS: 417.2515232
CH$SMILES: CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC
CH$IUPAC: InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
CH$LINK: CAS 18507-89-6
CH$LINK: KEGG D03667
CH$LINK: PUBCHEM CID:29112
CH$LINK: INCHIKEY JHAYEQICABJSTP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27081
CH$LINK: COMPTOX DTXSID5046851

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 418.2588
MS$FOCUSED_ION: PRECURSOR_M/Z 418.2588
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0uk9-0090000000-d1bcad88017e40714acc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.028 C7H5O2+ 1 121.0284 -3.12
  147.0307 C8H5NO2+ 2 147.0315 -5.49
  148.0386 C8H6NO2+ 2 148.0393 -4.72
  158.023 C9H4NO2+ 2 158.0237 -4.36
  160.0385 C9H6NO2+ 2 160.0393 -4.86
  175.0255 C9H5NO3+ 1 175.0264 -5.08
  176.0331 C9H6NO3+ 1 176.0342 -6.12
  177.0361 C8[13]CH6NO3+ 1 177.0381 -11.15
  194.044 C9H8NO4+ 2 194.0448 -4.27
  203.0213 C10H5NO4+ 1 203.0213 -0.23
  204.0287 C10H6NO4+ 2 204.0291 -2.11
  205.0317 C9[13]CH6NO4+ 1 205.033 -6.38
  206.0443 C10H8NO4+ 2 206.0448 -2.48
  216.0284 C11H6NO4+ 2 216.0291 -3.23
  221.0312 C10H7NO5+ 4 221.0319 -2.88
  222.0393 C10H8NO5+ 4 222.0397 -1.78
  223.0425 C17H5N+ 3 223.0417 3.85
  224.0458 C16[13]CH5N+ 1 224.0456 1.07
  232.06 C12H10NO4+ 2 232.0604 -1.87
  233.0641 C11[13]CH10NO4+ 1 233.0643 -1.08
  234.0397 C11H8NO5+ 4 234.0397 -0.07
  234.076 C12H12NO4+ 2 234.0761 -0.52
  250.0708 C12H12NO5+ 4 250.071 -0.6
  251.0744 C19H9N+ 3 251.073 5.87
  252.0762 C18[13]CH9N+ 1 252.0769 -2.52
  344.1879 C20H26NO4+ 4 344.1856 6.6
  362.1959 C20H28NO5+ 3 362.1962 -0.84
  372.2167 C22H30NO4+ 2 372.2169 -0.51
  373.2214 C22H31NO4+ 1 373.2248 -9.02
  390.2275 C22H32NO5+ 2 390.2275 0.09
  391.2311 C21[13]CH32NO5+ 1 391.2314 -0.68
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  121.028 1040 9
  147.0307 904 8
  148.0386 9156 86
  158.023 1080 10
  160.0385 4604 43
  175.0255 796 7
  176.0331 10480 98
  177.0361 892 8
  194.044 1028 9
  203.0213 3100 29
  204.0287 89176 839
  205.0317 5752 54
  206.0443 8520 80
  216.0284 1296 12
  221.0312 6800 64
  222.0393 106128 999
  223.0425 7432 69
  224.0458 868 8
  232.06 28096 264
  233.0641 2824 26
  234.0397 1780 16
  234.076 1772 16
  250.0708 50480 475
  251.0744 4632 43
  252.0762 616 5
  344.1879 864 8
  362.1959 1480 13
  372.2167 3252 30
  373.2214 800 7
  390.2275 7776 73
  391.2311 2024 19
//

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