ACCESSION: MSBNK-LCSB-LU139003
RECORD_TITLE: Propoxycarbazone; LC-ESI-QFT; MS2; CE: 45; 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 8149
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8144
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 3580199.875
MS$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$SPLASH: splash10-014r-0900000000-9085ddcb9207e6254863
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.22
58.0288 C2H4NO+ 1 58.0287 0.36
79.0542 C6H7+ 1 79.0542 -0.59
81.0335 C5H5O+ 1 81.0335 -0.44
90.034 C6H4N+ 2 90.0338 1.47
95.0492 C6H7O+ 2 95.0491 0.67
99.0552 C4H7N2O+ 1 99.0553 -0.74
105.0337 C7H5O+ 1 105.0335 2.25
105.0448 C6H5N2+ 2 105.0447 0.99
107.0493 C7H7O+ 2 107.0491 1.14
114.0299 C3H4N3O2+ 2 114.0298 0.46
116.0455 C3H6N3O2+ 2 116.0455 0.13
120.0205 C7H4O2+ 2 120.0206 -0.78
135.0441 C8H7O2+ 3 135.0441 0
138.0311 C7H6O3+ 3 138.0311 -0.21
146.0237 C8H4NO2+ 5 146.0237 0.52
168.9953 C7H5O3S+ 3 168.9954 -0.46
199.006 C8H7O4S+ 5 199.006 0.4
209.9856 C8H4NO4S+ 4 209.9856 0.23
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0386 4017.7 17
58.0288 9122.5 38
79.0542 9152.4 38
81.0335 2001 8
90.034 5584.2 23
95.0492 12398.9 52
99.0552 2223.3 9
105.0337 3224.3 13
105.0448 4734.1 20
107.0493 3408.2 14
114.0299 13879.6 58
116.0455 235034.2 999
120.0205 2418.5 10
135.0441 154032.5 654
138.0311 8722.3 37
146.0237 23348.9 99
168.9953 15940.1 67
199.006 74509.9 316
209.9856 43129.2 183
//
