ACCESSION: MSBNK-Athens_Univ-AU108703
RECORD_TITLE: Decoquinate; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 418.2581
MS$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$SPLASH: splash10-0006-0009000000-0846e63f39c3c6204b34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  204.029 C10H6NO4+ 1 204.0291 -0.72
  222.0401 C10H8NO5+ 3 222.0397 1.63
  232.0606 C12H10NO4+ 2 232.0604 0.89
  250.071 C12H12NO5+ 4 250.071 -0.05
  372.2172 C22H30NO4+ 2 372.2169 0.77
  373.2204 C22H31NO4+ 1 373.2248 -11.62
  374.2268 C21[13]CH31NO4+ 1 374.2287 -5.09
  390.228 C22H32NO5+ 2 390.2275 1.24
  391.2312 C22H33NO5+ 1 391.2353 -10.64
  392.2346 C20[13]C2H32NO5+ 1 392.2348 -0.38
  418.2595 C24H36NO5+ 1 418.2588 1.59
  419.2624 C23[13]CH36NO5+ 1 419.2627 -0.65
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  204.029 1204 7
  222.0401 1256 7
  232.0606 2332 13
  250.071 4152 24
  372.2172 41300 247
  373.2204 9464 56
  374.2268 1004 6
  390.228 166864 999
  391.2312 29792 178
  392.2346 3364 20
  418.2595 9976 59
  419.2624 2612 15
//