ACCESSION: MSBNK-Athens_Univ-AU252801
RECORD_TITLE: Propoxycarbazone; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.728 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$SPLASH: splash10-05mk-0916000000-d2dc7d988aa02347d01a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0464 C5H8O3+ 3 116.0468 -3.83
  158.0913 C6H12N3O2+ 4 158.0924 -6.85
  159.0955 C5[13]CH12N3O2+ 1 159.0963 -4.78
  199.0047 C14HNO+ 8 199.0053 -3.07
  200.009 C13[13]CHNO+ 1 200.0092 -0.64
  212.146 C15H18N+ 1 212.1434 12.34
  215.1124 C7H19O7+ 7 215.1125 -0.7
  325.0198 C14H5N4O6+ 5 325.0204 -1.57
  367.0703 C14H15N4O6S+ 1 367.0707 -1.1
  368.0736 C13[13]CH15N4O6S+ 1 368.0746 -2.77
  399.0944 C15H19N4O7S+ 1 399.0969 -6.37
  400.1074 C14[13]CH19N4O7S+ 1 400.1008 16.44
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.0464 300 63
  158.0913 4748 999
  159.0955 416 87
  199.0047 4192 882
  200.009 556 116
  212.146 376 79
  215.1124 416 87
  325.0198 372 78
  367.0703 4644 977
  368.0736 824 173
  399.0944 1660 349
  400.1074 324 68
//