ACCESSION: MSBNK-Eawag-EQ312056
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0596-1900000000-c8fecf80ac95345c090d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0115 C4HN- 1 63.0114 0.36
63.0241 C5H3- 1 63.024 0.89
64.0193 C4H2N- 1 64.0193 -0.04
65.0033 C4HO- 1 65.0033 0.03
65.0145 C3HN2- 1 65.0145 -0.18
65.0397 C5H5- 1 65.0397 0.25
65.9985 C3NO- 1 65.9985 -0.11
66.035 C4H4N- 1 66.0349 0.87
67.0189 C4H3O- 1 67.0189 -0.42
68.9982 C3HO2- 1 68.9982 -0.33
76.0193 C5H2N- 1 76.0193 0.1
78.035 C5H4N- 1 78.0349 0.86
80.0267 C5H4O- 1 80.0268 -0.54
81.0346 C5H5O- 1 81.0346 -0.1
88.0192 C6H2N- 1 88.0193 -0.48
93.0346 C6H5O- 1 93.0346 0.23
95.0139 C5H3O2- 1 95.0139 0.92
108.0217 C6H4O2- 1 108.0217 0.67
109.0296 C6H5O2- 1 109.0295 0.8
110.0248 C5H4NO2- 1 110.0248 0.44
120.0216 C7H4O2- 1 120.0217 -0.57
121.0296 C7H5O2- 1 121.0295 0.64
122.0249 C6H4NO2- 1 122.0248 0.8
123.0327 C6H5NO2- 1 123.0326 0.84
134.0247 C7H4NO2- 1 134.0248 -0.46
136.0166 C7H4O3- 1 136.0166 -0.02
137.0244 C7H5O3- 1 137.0244 0.02
138.0197 C6H4NO3- 1 138.0197 0.1
139.0274 C6H5NO3- 1 139.0275 -0.52
150.0197 C7H4NO3- 1 150.0197 -0.04
151.0275 C7H5NO3- 1 151.0275 0.12
166.0146 C7H4NO4- 1 166.0146 0.17
167.0223 C7H5NO4- 1 167.0224 -0.64
180.0177 C7H4N2O4- 1 180.0177 0.47
197.0204 C7H5N2O5- 1 197.0204 0.23
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
63.0115 28340 2
63.0241 139201.1 13
64.0193 380897.1 37
65.0033 118170.3 11
65.0145 135568 13
65.0397 900598.7 88
65.9985 394279.9 38
66.035 127698.6 12
67.0189 472496.4 46
68.9982 286165.7 28
76.0193 39671 3
78.035 38013.9 3
80.0267 57780.5 5
81.0346 222248.3 21
88.0192 102503.9 10
93.0346 733349 71
95.0139 29278.3 2
108.0217 347394.8 34
109.0296 9217792.7 904
110.0248 372016.1 36
120.0216 33318.2 3
121.0296 409146 40
122.0249 1631416.7 160
123.0327 4726314.2 463
134.0247 320696.3 31
136.0166 46187.8 4
137.0244 2151697.1 211
138.0197 1114511.7 109
139.0274 215160.5 21
140.0354 10181856.79 999
150.0197 2289381 224
151.0275 417414.3 40
166.0146 329400.9 32
167.0223 187500 18
180.0177 1883253.4 184
197.0204 200995.5 19
//
