MassBank Record: UF401404



 Propoxycarbazone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401404
RECORD_TITLE: Propoxycarbazone; LC-ESI-ITFT; MS2; CE: 55; 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$LINK: CHEMSPIDER 154427
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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: splash10-014j-0709000000-f6d2c911fdc803632c19 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0454 C3H6N3O2+ 1 116.0455 -0.54 135.0442 C8H7O2+ 1 135.0441 0.81 158.0924 C6H12N3O2+ 2 158.0924 -0.16 172.1083 C7H14N3O2+ 1 172.1081 1.29 199.0059 C8H7O4S+ 2 199.006 -0.22 209.9848 C8H4NO4S+ 2 209.9856 -3.57 215.1138 C8H15N4O3+ 1 215.1139 -0.45 367.0707 C14H15N4O6S+ 1 367.0707 0.18 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 116.0454 4734.2 29 135.0442 4673.7 29 158.0924 16348.2 103 172.1083 3830.6 24 199.0059 96336.2 608 209.9848 1611.4 10 215.1138 11677.5 73 367.0707 158217.1 999 //