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
//
