ACCESSION: MSBNK-LCSB-LU120456
RECORD_TITLE: Bentazone; 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 1204
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3853
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3852
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Bentazone
CH$NAME: 2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N2O3S
CH$EXACT_MASS: 240.0569
CH$SMILES: CC(C)N1C(=O)C2=C(NS1(=O)=O)C=CC=C2
CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
CH$LINK: CAS
605-43-6
CH$LINK: CHEBI
3018
CH$LINK: KEGG
C10965
CH$LINK: PUBCHEM
CID:2328
CH$LINK: INCHIKEY
ZOMSMJKLGFBRBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2238
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.674 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 239.0496
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64941257.54395
MS$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$SPLASH: splash10-001i-1900000000-fba6506fe8289d8d97c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 1.01
65.0398 C5H5- 1 65.0397 1.23
65.9986 C3NO- 1 65.9985 0.81
69.0347 C4H5O- 1 69.0346 0.9
77.0397 C6H5- 1 77.0397 0.92
77.9656 NO2S- 1 77.9655 0.58
78.0349 C5H4N- 1 78.0349 -0.34
79.9574 O3S- 1 79.9574 0.2
80.9651 HO3S- 1 80.9652 -0.77
81.022 C4H3NO- 1 81.022 0.35
83.0616 C4H7N2- 1 83.0615 1.16
90.035 C6H4N- 2 90.0349 0.34
91.0189 C6H3O- 1 91.0189 -0.58
91.0427 C6H5N- 2 91.0427 -0.4
92.0506 C6H6N- 1 92.0506 0.38
93.0345 C6H5O- 1 93.0346 -0.83
104.038 C6H4N2- 2 104.038 0.12
105.022 C6H3NO- 1 105.022 -0.25
105.0346 C7H5O- 1 105.0346 -0.05
106.0298 C6H4NO- 1 106.0298 -0.24
114.0223 C7H2N2- 2 114.0223 -0.07
115.0301 C7H3N2- 2 115.0302 -0.3
116.038 C7H4N2- 2 116.038 -0.01
117.0458 C7H5N2- 2 117.0458 0.02
118.0297 C7H4NO- 1 118.0298 -1
121.0295 C7H5O2- 1 121.0295 0.05
123.0451 C7H7O2- 1 123.0452 -0.15
130.0426 C9H6O- 2 130.0424 1.12
131.0252 C7H3N2O- 1 131.0251 1.17
131.0617 C8H7N2- 1 131.0615 1.46
132.0329 C7H4N2O- 1 132.0329 -0.2
133.0407 C7H5N2O- 1 133.0407 -0.4
145.0407 C8H5N2O- 1 145.0407 -0.03
147.0817 C10H11O- 1 147.0815 1.42
148.077 C9H10NO- 1 148.0768 1.66
149.0246 C8H5O3- 1 149.0244 1.35
153.9969 C6H4NO2S- 1 153.9968 0.26
159.0563 C9H7N2O- 1 159.0564 -0.45
167.9998 C6H4N2O2S- 1 167.9999 -0.76
175.0874 C10H11N2O- 1 175.0877 -1.72
194.9868 C7H3N2O3S- 1 194.987 -1.06
195.9946 C7H4N2O3S- 1 195.9948 -0.89
197.0026 C7H5N2O3S- 1 197.0026 -0.01
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
63.9625 24950.6 3
65.0398 9375.6 1
65.9986 24294.5 3
69.0347 15654.4 2
77.0397 12509.3 1
77.9656 113873.9 17
78.0349 29781.4 4
79.9574 1114968 172
80.9651 71446.9 11
81.022 20317 3
83.0616 31741.8 4
90.035 74252.4 11
91.0189 27293.8 4
91.0427 14041.5 2
92.0506 21423 3
93.0345 22272.8 3
104.038 69266.9 10
105.022 62381.8 9
105.0346 435751.9 67
106.0298 13780.7 2
114.0223 21158.1 3
115.0301 158381.9 24
116.038 386623.8 59
117.0458 2117810 328
118.0297 17640.5 2
121.0295 479364.2 74
123.0451 129931 20
130.0426 11380 1
131.0252 19372.1 3
131.0617 9415.5 1
132.0329 6448646.5 999
133.0407 2026692.2 313
145.0407 191871.5 29
147.0817 7306.9 1
148.077 7662.4 1
149.0246 35351.1 5
153.9969 30728.9 4
159.0563 58199.4 9
167.9998 87190.3 13
175.0874 19829.4 3
194.9868 50619.5 7
195.9946 86141.7 13
197.0026 202764.7 31
//
