ACCESSION: MSBNK-LCSB-LU139006
RECORD_TITLE: Propoxycarbazone; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1390
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8069
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8067
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 398.0896
CH$SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.573 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 399.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4412173.75
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 2.99.2

PK$SPLASH: splash10-05mp-9400000000-b1b5bcada75ee9324266
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.32
  53.0386 C4H5+ 1 53.0386 0.94
  58.0288 C2H4NO+ 1 58.0287 0.75
  59.0241 CH3N2O+ 1 59.024 1.59
  77.0386 C6H5+ 1 77.0386 -0.04
  79.0544 C6H7+ 1 79.0542 1.72
  81.0335 C5H5O+ 1 81.0335 0.22
  90.0339 C6H4N+ 2 90.0338 1.13
  92.0257 C6H4O+ 1 92.0257 0.54
  95.0492 C6H7O+ 2 95.0491 0.51
  105.0336 C7H5O+ 2 105.0335 0.66
  105.0448 C6H5N2+ 2 105.0447 0.77
  116.0455 C3H6N3O2+ 2 116.0455 0.79
  120.0209 C7H4O2+ 3 120.0206 2.33
  130.0403 C7H4N3+ 3 130.04 2.4
  135.0443 C8H7O2+ 4 135.0441 1.47
  138.0313 C7H6O3+ 3 138.0311 1.34
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.023 8938.1 111
  53.0386 24688.9 307
  58.0288 30752.4 383
  59.0241 5784.2 72
  77.0386 13813.4 172
  79.0544 6377.6 79
  81.0335 11111.9 138
  90.0339 43249.5 539
  92.0257 40311.7 502
  95.0492 59207.1 737
  105.0336 2737.2 34
  105.0448 24534.7 305
  116.0455 80151.2 999
  120.0209 2157.3 26
  130.0403 2778.9 34
  135.0443 5212.7 64
  138.0313 4373.6 54
//