ACCESSION: MSBNK-Eawag-EQ310956
RECORD_TITLE: Dinoterb; 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 3109
CH$NAME: Dinoterb
CH$NAME: 2-tert-butyl-4,6-dinitro-phenol
CH$NAME: Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro-
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N2O5
CH$EXACT_MASS: 240.07462
CH$SMILES: [O-][N+](=O)c1cc(cc(c1O)C(C)(C)C)[N+]([O-])=O
CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3
CH$LINK: CAS
1420-07-1
CH$LINK: PUBCHEM
CID:14994
CH$LINK: INCHIKEY
IIPZYDQGBIWLBU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14274
CH$LINK: COMPTOX
DTXSID7041883
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 239.0675
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0673
MS$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$SPLASH: splash10-056r-0920000000-1986712b0106131f9adb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 0.21
65.0397 C5H5- 1 65.0397 1.17
65.9985 C3NO- 1 65.9985 -0.11
68.9982 C3HO2- 1 68.9982 0.39
79.0554 C6H7- 1 79.0553 0.58
80.0269 C5H4O- 1 80.0268 1.21
81.0347 C5H5O- 1 81.0346 1.5
81.071 C6H9- 1 81.071 -0.05
91.0553 C7H7- 1 91.0553 0.18
93.0346 C6H5O- 1 93.0346 -0.09
95.0139 C5H3O2- 1 95.0139 -0.03
107.0503 C7H7O- 1 107.0502 0.11
107.0867 C8H11- 1 107.0866 1.18
108.0217 C6H4O2- 1 108.0217 0.48
109.0169 C5H3NO2- 1 109.0169 0.12
109.0293 C6H5O2- 1 109.0295 -1.86
119.0503 C8H7O- 1 119.0502 0.1
121.0296 C7H5O2- 1 121.0295 0.64
123.0327 C6H5NO2- 1 123.0326 0.67
134.0248 C7H4NO2- 1 134.0248 0.06
135.0452 C8H7O2- 1 135.0452 0.64
136.053 C8H8O2- 1 136.053 -0.21
146.0375 C9H6O2- 1 146.0373 1.04
147.0451 C9H7O2- 1 147.0452 -0.16
148.0405 C8H6NO2- 1 148.0404 0.66
149.0482 C8H7NO2- 1 149.0482 -0.25
150.056 C8H8NO2- 1 150.0561 -0.35
151.0275 C7H5NO3- 1 151.0275 0.12
151.0764 C9H11O2- 1 151.0765 -0.15
160.0405 C9H6NO2- 1 160.0404 0.61
162.0197 C8H4NO3- 1 162.0197 0.27
163.0404 C9H7O3- 1 163.0401 2.04
164.0355 C8H6NO3- 1 164.0353 0.93
164.0479 C9H8O3- 1 164.0479 0.17
164.0718 C9H10NO2- 1 164.0717 0.47
166.0509 C8H8NO3- 1 166.051 -0.46
176.0353 C9H6NO3- 1 176.0353 -0.32
177.043 C9H7NO3- 1 177.0431 -0.63
178.0509 C9H8NO3- 1 178.051 -0.49
179.0713 C10H11O3- 1 179.0714 -0.55
192.0666 C10H10NO3- 1 192.0666 -0.3
193.038 C9H7NO4- 1 193.0381 -0.5
193.0743 C10H11NO3- 1 193.0744 -0.99
194.0458 C9H8NO4- 1 194.0459 -0.37
207.0411 C9H7N2O4- 1 207.0411 -0.24
208.0615 C10H10NO4- 1 208.0615 0.04
209.0697 C10H11NO4- 1 209.0694 1.74
223.036 C9H7N2O5- 1 223.036 -0.16
239.0674 C10H11N2O5- 1 239.0673 0.19
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
55.0189 65100.1 2
65.0397 97417 3
65.9985 113827.6 3
68.9982 57422.7 1
79.0554 64519.5 2
80.0269 261091.6 8
81.0347 86686.5 2
81.071 250520.8 8
91.0553 1546670.9 50
93.0346 219991.3 7
95.0139 103386.7 3
107.0503 254758.5 8
107.0867 785752.5 25
108.0217 209330 6
109.0169 456180.3 14
109.0293 58934.9 1
119.0503 100683.1 3
121.0296 340595.7 11
123.0327 3699874.2 120
134.0248 1356303.1 44
135.0452 1247289.5 40
136.053 2927943.6 95
146.0375 297671.5 9
147.0451 450708.1 14
148.0405 3546528.4 115
149.0482 16268605.9 529
150.056 7543776.8 245
151.0275 954908.1 31
151.0764 5609639.9 182
160.0405 480881.1 15
162.0197 5592548.7 181
163.0404 431913.8 14
164.0355 1684090.3 54
164.0479 467119.5 15
164.0718 6902899 224
166.0509 368686.4 11
176.0353 25774611.4 838
177.043 17933840 583
178.0509 4239175.5 137
179.0713 814660 26
192.0666 849346.7 27
193.038 107901.9 3
193.0743 219271.3 7
194.0458 1329119.6 43
207.0411 30701928.5 999
208.0615 902481.8 29
209.0697 206979.3 6
223.036 343914.6 11
239.0674 794066.2 25
//
