ACCESSION: MSBNK-LCSB-LU023054
RECORD_TITLE: 2-Methyl-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 60; 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 230
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4314
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4311
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Methyl-4,6-dinitrophenol
CH$NAME: 4,6-Dinitro-O-cresol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2O5
CH$EXACT_MASS: 198.0277
CH$SMILES: CC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
CH$LINK: CAS
534-52-1
CH$LINK: CHEBI
39349
CH$LINK: KEGG
C18653
CH$LINK: PUBCHEM
CID:10800
CH$LINK: INCHIKEY
ZXVONLUNISGICL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10343
AC$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 60
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$CHROMATOGRAPHY: RETENTION_TIME 16.349 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 197.0204
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0204
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 50353909.88672
MS$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$SPLASH: splash10-0a5i-1900000000-2fa05797cb60243a5761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.7
63.0115 C4HN- 1 63.0114 0.18
63.0241 C5H3- 1 63.024 0.67
64.0193 C4H2N- 1 64.0193 -0.05
65.0145 C3HN2- 1 65.0145 -0.24
65.0397 C5H5- 1 65.0397 0.02
65.9986 C3NO- 1 65.9985 0.54
66.035 C4H4N- 1 66.0349 1.22
67.0189 C4H3O- 1 67.0189 -0.2
68.0142 C3H2NO- 1 68.0142 -0.18
68.9982 C3HO2- 1 68.9982 -0.33
69.0346 C4H5O- 1 69.0346 0.42
76.0192 C5H2N- 1 76.0193 -0.31
78.035 C5H4N- 1 78.0349 0.5
79.0189 C5H3O- 1 79.0189 -0.52
80.0267 C5H4O- 1 80.0268 -1.39
81.0346 C5H5O- 1 81.0346 0.49
82.0298 C4H4NO- 1 82.0298 -0.68
88.0193 C6H2N- 1 88.0193 0.5
92.0141 C5H2NO- 1 92.0142 -0.57
93.0346 C6H5O- 1 93.0346 0.09
94.0298 C5H4NO- 1 94.0298 -0.32
95.0139 C5H3O2- 1 95.0139 0.04
105.0224 C6H3NO- 1 105.022 3.88
106.0299 C6H4NO- 1 106.0298 0.18
108.0218 C6H4O2- 1 108.0217 0.7
109.0295 C6H5O2- 1 109.0295 -0.25
110.0247 C5H4NO2- 1 110.0248 -0.47
111.0089 C5H3O3- 1 111.0088 0.93
121.0295 C7H5O2- 1 121.0295 -0.1
122.0247 C6H4NO2- 1 122.0248 -0.11
123.0085 C6H3O3- 1 123.0088 -1.89
123.0326 C6H5NO2- 1 123.0326 -0.14
125.0118 C5H3NO3- 1 125.0118 -0.56
125.0243 C6H5O3- 1 125.0244 -1.13
134.0249 C7H4NO2- 1 134.0248 0.99
136.0167 C7H4O3- 1 136.0166 1.07
137.0244 C7H5O3- 1 137.0244 -0.03
138.0197 C6H4NO3- 1 138.0197 0.01
139.0275 C6H5NO3- 1 139.0275 0.04
150.0196 C7H4NO3- 1 150.0197 -0.18
151.0279 C7H5NO3- 1 151.0275 2.56
166.0146 C7H4NO4- 1 166.0146 -0.05
167.0224 C7H5NO4- 1 167.0224 -0.13
180.0177 C7H4N2O4- 1 180.0177 0.11
183.0173 C7H5NO5- 1 183.0173 0.03
197.0204 C7H5N2O5- 1 197.0204 -0.06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
55.0189 20704.9 5
63.0115 7231.2 1
63.0241 51161.2 12
64.0193 207682.3 50
65.0145 49558.7 12
65.0397 620930.2 152
65.9986 96716.4 23
66.035 37614.5 9
67.0189 81012.8 19
68.0142 13912 3
68.9982 35791.3 8
69.0346 30882.9 7
76.0192 23977.4 5
78.035 17178.8 4
79.0189 16707.4 4
80.0267 37579.4 9
81.0346 159435.9 39
82.0298 10992.4 2
88.0193 62293.4 15
92.0141 8633.1 2
93.0346 307769.1 75
94.0298 15206.6 3
95.0139 40243.1 9
105.0224 6512.4 1
106.0299 11706.4 2
108.0218 32379.1 7
109.0295 4071626.8 999
110.0247 133601.6 32
111.0089 6846.8 1
121.0295 283867.7 69
122.0247 297536.3 73
123.0085 13615.9 3
123.0326 185482 45
125.0118 8809.8 2
125.0243 11216.1 2
134.0249 59876 14
136.0167 12829.4 3
137.0244 3362147.5 824
138.0197 471637.8 115
139.0275 167268.8 41
150.0196 1503332.4 368
151.0279 113400.2 27
166.0146 263356.2 64
167.0224 712690.7 174
180.0177 3059108.2 750
183.0173 8696.6 2
197.0204 1179392.8 289
//
