ACCESSION: MSBNK-LCSB-LU139005
RECORD_TITLE: Propoxycarbazone; LC-ESI-QFT; MS2; CE: 75; 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 8106
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8102
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 4380710.625
MS$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$SPLASH: splash10-014l-9800000000-ed053faef1103e94e3f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.87
53.0386 C4H5+ 1 53.0386 0.79
58.0288 C2H4NO+ 1 58.0287 0.82
59.0241 CH3N2O+ 1 59.024 1.4
77.0387 C6H5+ 1 77.0386 0.95
79.0543 C6H7+ 1 79.0542 0.37
81.0335 C5H5O+ 1 81.0335 0.41
90.0339 C6H4N+ 2 90.0338 1.05
92.0257 C6H4O+ 1 92.0257 0.63
95.0492 C6H7O+ 2 95.0491 0.75
105.0338 C7H5O+ 1 105.0335 2.54
105.0448 C6H5N2+ 2 105.0447 0.85
107.0495 C7H7O+ 1 107.0491 3.57
116.0455 C3H6N3O2+ 2 116.0455 0.79
120.0209 C7H4O2+ 3 120.0206 2.33
130.0401 C7H4N3+ 3 130.04 1.23
135.0442 C8H7O2+ 4 135.0441 0.9
138.0314 C7H6O3+ 3 138.0311 1.56
146.0238 C8H4NO2+ 5 146.0237 1.15
168.9957 C7H5O3S+ 4 168.9954 1.97
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
51.023 5682.7 38
53.0386 24004 160
58.0288 25486.6 170
59.0241 5134.4 34
77.0387 6562.7 43
79.0543 13949.5 93
81.0335 13872.7 92
90.0339 48594 325
92.0257 30831.9 206
95.0492 68812 460
105.0338 7543.3 50
105.0448 28724 192
107.0495 1664.7 11
116.0455 149325.7 999
120.0209 2389 15
130.0401 3645.5 24
135.0442 29085 194
138.0314 6833.7 45
146.0238 5972.7 39
168.9957 2969.1 19
//
