ACCESSION: MSBNK-Athens_Univ-AU252806
RECORD_TITLE: Propoxycarbazone; LC-ESI-QTOF; MS2; CE: Ramp 23.6-35.4 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.6-35.4 eV
AC$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 5.721 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$FOCUSED_ION: BASE_PEAK 212.1511
MS$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$SPLASH: splash10-0aos-0930000000-99747fd8584f63c41b56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0455 C3H6N3O2+ 3 116.0455 0
  117.0505 H9N2O5+ 3 117.0506 -1.14
  133.0851 C4H11N3O2+ 4 133.0846 3.67
  135.0442 C8H7O2+ 5 135.0441 1.42
  146.0229 H8N3O4S+ 7 146.023 -0.52
  158.0926 C6H12N3O2+ 6 158.0924 1.54
  168.9954 C7H5O3S+ 7 168.9954 0.1
  199.0065 C11H5NOS+ 9 199.0086 -10.88
  200.0089 C10[13]CH5NOS+ 1 200.0125 -18.42
  201.007 C11H5NO[34]S+ 1 201.005 9.92
  209.9852 C11NO4+ 6 209.9822 14.17
  210.9872 C10[13]CNO4+ 1 210.9861 5.49
  227.996 C8H6NO5S+ 8 227.9961 -0.41
  282.0188 C12H10O6S+ 7 282.0193 -1.62
  325.0188 C14H5N4O6+ 5 325.0204 -4.83
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  116.0455 2020 459
  117.0505 432 98
  133.0851 428 97
  135.0442 1560 354
  146.0229 324 73
  158.0926 2568 583
  168.9954 488 110
  199.0065 4396 999
  200.0089 680 154
  201.007 324 73
  209.9852 2424 550
  210.9872 500 113
  227.996 408 92
  282.0188 964 219
  325.0188 308 69
//