ACCESSION: MSBNK-UFZ-UF401402
RECORD_TITLE: Propoxycarbazone; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4014

CH$NAME: Propoxycarbazone
CH$NAME: 2-[(4-Methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate-methyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈N₄O₇S
CH$EXACT_MASS: 398.0896
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.275 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 202.0852
MS$FOCUSED_ION: PRECURSOR_M/Z 399.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-014i-4900000000-d3d1522a76e2d2782dcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.18
  79.0543 C6H7+ 1 79.0542 1.15
  90.0338 C6H4N+ 1 90.0338 0.07
  105.0446 C6H5N2+ 1 105.0447 -1.09
  116.0454 C3H6N3O2+ 1 116.0455 -0.87
  120.0203 C7H4O2+ 1 120.0206 -2.49
  135.0439 C8H7O2+ 2 135.0441 -1.23
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0385 18513.1 403
  79.0543 1890.7 41
  90.0338 16471.2 359
  105.0446 8638.1 188
  116.0454 45813.8 999
  120.0203 2367.6 51
  135.0439 10633.3 231
//