ACCESSION: MSBNK-Athens_Univ-AU252804
RECORD_TITLE: Propoxycarbazone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.765 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$FOCUSED_ION: BASE_PEAK 212.1498
MS$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$SPLASH: splash10-000b-0910000000-9e516b2c4abe6eb247c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0458 C3H6N3O2+ 2 116.0455 3.4
  135.0428 C6H5N3O+ 5 135.0427 0.73
  136.0472 C3H8N2O4+ 3 136.0479 -4.57
  146.0217 C6H2N4O+ 7 146.0223 -4.12
  158.0941 C8H14O3+ 6 158.0937 2.41
  168.9936 C5H3N3O2S+ 5 168.994 -2.79
  199.005 C14HNO+ 9 199.0053 -1.42
  200.0091 C13[13]CHNO+ 1 200.0092 -0.49
  209.9838 C6H2N4O3S+ 7 209.9842 -1.88
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  116.0458 1780 508
  135.0428 2156 616
  136.0472 344 98
  146.0217 612 174
  158.0941 352 100
  168.9936 344 98
  199.005 3496 999
  200.0091 344 98
  209.9838 876 250
//