ACCESSION: MSBNK-Eawag-EQ312054
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-053j-0900000000-1b84e7786ed34ef9d78b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0115 C4HN- 1 63.0114 0.04
64.0193 C4H2N- 1 64.0193 -0.04
65.0146 C3HN2- 1 65.0145 1.36
65.0397 C5H5- 1 65.0397 -0.21
65.9985 C3NO- 1 65.9985 -0.11
66.035 C4H4N- 1 66.0349 0.56
67.0189 C4H3O- 1 67.0189 -0.27
68.9982 C3HO2- 1 68.9982 0.1
76.0194 C5H2N- 1 76.0193 1.54
78.035 C5H4N- 1 78.0349 0.73
80.0267 C5H4O- 1 80.0268 -0.92
81.0346 C5H5O- 1 81.0346 0.64
88.0193 C6H2N- 1 88.0193 0.65
93.0346 C6H5O- 1 93.0346 0.45
95.0139 C5H3O2- 1 95.0139 0.29
108.0217 C6H4O2- 1 108.0217 -0.07
109.0296 C6H5O2- 1 109.0295 0.52
110.0247 C5H4NO2- 1 110.0248 -0.38
120.0215 C7H4O2- 1 120.0217 -1.82
121.0296 C7H5O2- 1 121.0295 0.8
122.0247 C6H4NO2- 1 122.0248 -0.18
123.0327 C6H5NO2- 1 123.0326 0.67
134.025 C7H4NO2- 1 134.0248 1.93
137.0244 C7H5O3- 1 137.0244 -0.13
138.0196 C6H4NO3- 1 138.0197 -0.26
139.0276 C6H5NO3- 1 139.0275 0.71
150.0196 C7H4NO3- 1 150.0197 -0.31
151.0274 C7H5NO3- 1 151.0275 -0.28
166.0145 C7H4NO4- 1 166.0146 -0.79
167.0224 C7H5NO4- 1 167.0224 -0.28
180.0177 C7H4N2O4- 1 180.0177 0.03
197.0204 C7H5N2O5- 1 197.0204 -0.23
212.0074 C7H4N2O6- 1 212.0075 -0.59
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
63.0115 33022 2
64.0193 487560.7 34
65.0146 134771.3 9
65.0397 823652.4 58
65.9985 198588.2 14
66.035 119995.6 8
67.0189 66373.9 4
68.9982 116872 8
76.0194 28898.2 2
78.035 49320 3
80.0267 26688.3 1
81.0346 162654.4 11
88.0193 189553.3 13
93.0346 830756.7 59
95.0139 42782.2 3
108.0217 36344.3 2
109.0296 10218213.8 729
110.0247 413068.3 29
120.0215 36916.2 2
121.0296 849548.6 60
122.0247 663423.5 47
123.0327 3333440.2 237
134.025 146039.2 10
137.0244 13431298.5 958
138.0196 1465595.4 104
139.0276 177708 12
140.0353 4137593.095 295
150.0196 3863957.3 275
151.0274 2648307.2 188
166.0145 839740 59
167.0224 4561106.7 325
180.0177 14000147.1 999
197.0204 10438964.1 744
212.0074 150038.6 10
//
