ACCESSION: MSBNK-UFZ-WANA006701AD6CPH
RECORD_TITLE: Propoxycarbazone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 398.089619916
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.385 min

MS$FOCUSED_ION: BASE_PEAK 256.1101
MS$FOCUSED_ION: PRECURSOR_M/Z 399.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4295642.5
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 3.11.2

PK$SPLASH: splash10-05mk-0902000000-1702f60a6ff4a9140a51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0456 C3H6N3O2+ 1 116.0455 1.69
  158.0926 C6H12N3O2+ 2 158.0924 1.5
  169.0092 C2H5N2O7+ 1 169.0091 0.62
  199.0061 C8H7O4S+ 2 199.006 0.94
  215.1145 C8H15N4O3+ 2 215.1139 2.9
  325.0238 C11H9N4O6S+ 2 325.0237 0.18
  367.0706 C14H15N4O6S+ 1 367.0707 -0.09
  399.0969 C15H19N4O7S+ 1 399.0969 0.03
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  116.0456 19141.8 393
  158.0926 37743.6 776
  169.0092 1125.3 23
  199.0061 48570.3 999
  215.1145 2844.8 58
  325.0238 1399.6 28
  367.0706 19068.4 392
  399.0969 4405.3 90
//