ACCESSION: MSBNK-Athens_Univ-AU252802
RECORD_TITLE: Propoxycarbazone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2528

CH$NAME: Propoxycarbazone
CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈N₄O₇S
CH$EXACT_MASS: 398.0896199
CH$SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C
CH$IUPAC: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
CH$LINK: CAS 145026-81-9
CH$LINK: PUBCHEM CID:177355
CH$LINK: INCHIKEY JTHMVYBOQLDDIY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 154427
CH$LINK: COMPTOX DTXSID8037704

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.744 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 212.1504
MS$FOCUSED_ION: PRECURSOR_M/Z 399.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4j-0930000000-51952a3b5122933cd1ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0458 C3H6N3O2+ 2 116.0455 2.79
  135.0433 H11N2O4S+ 5 135.0434 -1.07
  158.091 C7H14N2S+ 5 158.0872 23.61
  159.093 C6[13]CH14N2S+ 1 159.0911 11.62
  168.9958 C7H5O3S+ 6 168.9954 2.43
  199.0051 C11H3O4+ 9 199.0026 12.72
  200.0071 C10[13]CH3O4+ 1 200.0065 3.3
  209.9846 C11NO4+ 7 209.9822 11.32
  210.9886 C10[13]CNO4+ 1 210.9861 11.9
  282.0144 C13H4N3O5+ 6 282.0145 -0.67
  325.0249 C13H11NO7S+ 4 325.0251 -0.47
  367.0779 C15H17N3O6S+ 2 367.0833 -14.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.0458 752 149
  135.0433 448 88
  158.091 3336 662
  159.093 304 60
  168.9958 304 60
  199.0051 5032 999
  200.0071 792 157
  209.9846 2412 478
  210.9886 372 73
  282.0144 348 69
  325.0249 356 70
  367.0779 360 71
//