ACCESSION: MSBNK-Eawag-EQ312055
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3120
CH$NAME: 4,6-dinitro-o-cresol
CH$NAME: DNOC
CH$NAME: 2-methyl-4,6-dinitro-phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2O5
CH$EXACT_MASS: 198.02767
CH$SMILES: [O-][N+](=O)c1cc([N+]([O-])=O)cc(c1O)C
CH$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: PUBCHEM
CID:10800
CH$LINK: INCHIKEY
ZXVONLUNISGICL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10343
CH$LINK: COMPTOX
DTXSID1022053
AC$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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 197.0207
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0204
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0pcc-0900000000-c12c778dd8ee209bf1e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0242 C5H3- 1 63.024 2.16
64.0193 C4H2N- 1 64.0193 0.11
65.0033 C4HO- 1 65.0033 0.95
65.0146 C3HN2- 1 65.0145 1.36
65.0397 C5H5- 1 65.0397 0.1
65.9985 C3NO- 1 65.9985 -0.72
66.0349 C4H4N- 1 66.0349 -0.19
67.019 C4H3O- 1 67.0189 0.17
68.9983 C3HO2- 1 68.9982 0.97
76.0195 C5H2N- 1 76.0193 2.86
78.035 C5H4N- 1 78.0349 1.25
80.0268 C5H4O- 1 80.0268 0.96
81.0347 C5H5O- 1 81.0346 1.13
88.0192 C6H2N- 1 88.0193 -0.94
93.0346 C6H5O- 1 93.0346 0.56
108.0217 C6H4O2- 1 108.0217 0.11
109.0296 C6H5O2- 1 109.0295 0.61
110.0249 C5H4NO2- 1 110.0248 1.07
120.0218 C7H4O2- 1 120.0217 0.77
121.0296 C7H5O2- 1 121.0295 0.72
122.0249 C6H4NO2- 1 122.0248 0.8
123.0327 C6H5NO2- 1 123.0326 0.92
134.0248 C7H4NO2- 1 134.0248 0.66
136.0167 C7H4O3- 1 136.0166 1.08
137.0244 C7H5O3- 1 137.0244 0.09
138.0197 C6H4NO3- 1 138.0197 0.02
139.0275 C6H5NO3- 1 139.0275 0.13
150.0197 C7H4NO3- 1 150.0197 -0.11
151.0275 C7H5NO3- 1 151.0275 -0.14
166.0145 C7H4NO4- 1 166.0146 -0.61
167.0224 C7H5NO4- 1 167.0224 0.14
180.0177 C7H4N2O4- 1 180.0177 0.25
197.0204 C7H5N2O5- 1 197.0204 -0.08
212.0078 C7H4N2O6- 1 212.0075 1.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
63.0242 56769.3 4
64.0193 481302.3 39
65.0033 119098.6 9
65.0146 98749.9 8
65.0397 1274967.1 104
65.9985 242867.3 19
66.0349 190525 15
67.019 379077.9 31
68.9983 149794.5 12
76.0195 38077.2 3
78.035 35711 2
80.0268 136343.1 11
81.0347 177665.4 14
88.0192 202321.2 16
93.0346 883813.6 72
108.0217 228130.9 18
109.0296 12134298.4 999
110.0249 410527.9 33
120.0218 112516.6 9
121.0296 787178.9 64
122.0249 1313266.6 108
123.0327 5778013.5 475
134.0248 281796.1 23
136.0167 76336.7 6
137.0244 6941330.5 571
138.0197 1352797.5 111
139.0275 306033.2 25
140.0354 9805552.34 807
150.0197 4566156.3 375
151.0275 1575726.4 129
166.0145 723293.7 59
167.0224 1375005.6 113
180.0177 7260626.3 597
197.0204 1602174.2 131
212.0078 143008.4 11
//
