ACCESSION: MSBNK-LCSB-LU023055
RECORD_TITLE: 2-Methyl-4,6-dinitrophenol; 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 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 4281
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4279
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.349 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 41997357.85498
MS$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$SPLASH: splash10-0a4i-2900000000-19495611c0dce5103e43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.019 C3H3O- 1 55.0189 0.27
63.0115 C4HN- 1 63.0114 0.06
63.024 C5H3- 1 63.024 -0.48
64.0193 C4H2N- 1 64.0193 -0.05
65.0033 C4HO- 1 65.0033 0.63
65.0146 C3HN2- 1 65.0145 0.46
65.0397 C5H5- 1 65.0397 0.02
65.9985 C3NO- 1 65.9985 0.08
66.0349 C4H4N- 1 66.0349 0.06
67.0189 C4H3O- 1 67.0189 0.02
68.0143 C3H2NO- 1 68.0142 1.17
68.9982 C3HO2- 1 68.9982 -0.22
69.0347 C4H5O- 1 69.0346 1.53
75.0241 C6H3- 1 75.024 0.82
76.0193 C5H2N- 1 76.0193 0.1
78.035 C5H4N- 1 78.0349 0.5
79.0191 C5H3O- 1 79.0189 1.9
80.0267 C5H4O- 1 80.0268 -0.34
81.0346 C5H5O- 1 81.0346 0.21
82.03 C4H4NO- 1 82.0298 2.48
83.0139 C4H3O2- 1 83.0139 0.23
88.0192 C6H2N- 1 88.0193 -0.36
91.0191 C6H3O- 1 91.0189 1.23
92.0143 C5H2NO- 1 92.0142 0.92
93.0346 C6H5O- 1 93.0346 0.17
94.0298 C5H4NO- 1 94.0298 -0.16
95.0138 C5H3O2- 1 95.0139 -0.77
96.0091 C4H2NO2- 1 96.0091 0.13
103.019 C7H3O- 1 103.0189 0.81
106.0298 C6H4NO- 1 106.0298 0.04
108.0217 C6H4O2- 1 108.0217 0.63
109.0295 C6H5O2- 1 109.0295 -0.25
110.0248 C5H4NO2- 1 110.0248 0.01
120.0219 C7H4O2- 1 120.0217 2.15
121.0295 C7H5O2- 1 121.0295 -0.29
122.0248 C6H4NO2- 1 122.0248 0.01
123.0087 C6H3O3- 1 123.0088 -0.34
123.0326 C6H5NO2- 1 123.0326 0.42
125.0121 C5H3NO3- 1 125.0118 2.37
134.0247 C7H4NO2- 1 134.0248 -0.26
136.0164 C7H4O3- 1 136.0166 -1.51
137.0244 C7H5O3- 1 137.0244 0.08
138.0197 C6H4NO3- 1 138.0197 0.01
139.0275 C6H5NO3- 1 139.0275 0.37
150.0196 C7H4NO3- 1 150.0197 -0.18
151.0276 C7H5NO3- 1 151.0275 0.44
166.0145 C7H4NO4- 1 166.0146 -0.42
167.0224 C7H5NO4- 1 167.0224 0.24
180.0177 C7H4N2O4- 1 180.0177 0.11
197.0204 C7H5N2O5- 1 197.0204 -0.06
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
55.019 24139.3 6
63.0115 13618.4 3
63.024 54347.2 15
64.0193 157758.7 45
65.0033 29027.7 8
65.0146 32952.4 9
65.0397 515890 147
65.9985 130650.8 37
66.0349 51390.7 14
67.0189 151317.5 43
68.0143 15466.4 4
68.9982 84561.6 24
69.0347 19090.8 5
75.0241 20575.1 5
76.0193 11010.7 3
78.035 18971.4 5
79.0191 7038.4 2
80.0267 48127.9 13
81.0346 124616 35
82.03 7368.7 2
83.0139 8829.5 2
88.0192 50438.4 14
91.0191 7611.1 2
92.0143 5408.2 1
93.0346 272361 77
94.0298 11891.9 3
95.0138 33281.8 9
96.0091 11250.1 3
103.019 19624.7 5
106.0298 5955.9 1
108.0217 65594.9 18
109.0295 3488644.2 999
110.0248 109288.7 31
120.0219 7709.3 2
121.0295 174958.2 50
122.0248 421223.8 120
123.0087 9211.4 2
123.0326 131827.3 37
125.0121 8168.3 2
134.0247 79586.2 22
136.0164 34938.9 10
137.0244 1103422.2 315
138.0197 385377.6 110
139.0275 181822 52
150.0196 1038755.7 297
151.0276 22287.5 6
166.0145 183875 52
167.0224 118886 34
180.0177 921815.5 263
197.0204 110423.3 31
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