ACCESSION: MSBNK-Eawag-EQ310955
RECORD_TITLE: Dinoterb; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.3 min
AC$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$SPLASH: splash10-0a4i-0890000000-895f7d7552eb30bc2c93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0398 C5H5- 1 65.0397 1.33
68.9984 C3HO2- 1 68.9982 2.28
80.0269 C5H4O- 1 80.0268 1.46
81.071 C6H9- 1 81.071 0.57
91.0554 C7H7- 1 91.0553 0.51
95.014 C5H3O2- 1 95.0139 1.65
107.0504 C7H7O- 1 107.0502 1.7
107.0867 C8H11- 1 107.0866 0.52
108.0217 C6H4O2- 1 108.0217 0.2
109.017 C5H3NO2- 1 109.0169 0.95
109.0296 C6H5O2- 1 109.0295 0.98
119.0504 C8H7O- 1 119.0502 1.11
121.0297 C7H5O2- 1 121.0295 1.3
123.009 C6H3O3- 1 123.0088 1.81
123.0327 C6H5NO2- 1 123.0326 0.76
134.0249 C7H4NO2- 1 134.0248 0.88
135.0453 C8H7O2- 1 135.0452 0.72
136.053 C8H8O2- 1 136.053 0.23
146.0373 C9H6O2- 1 146.0373 -0.26
147.0453 C9H7O2- 1 147.0452 0.86
148.0402 C8H6NO2- 1 148.0404 -1.16
149.0482 C8H7NO2- 1 149.0482 -0.25
150.056 C8H8NO2- 1 150.0561 -0.15
151.0274 C7H5NO3- 1 151.0275 -0.41
151.0764 C9H11O2- 1 151.0765 -0.22
160.0406 C9H6NO2- 1 160.0404 0.99
162.0197 C8H4NO3- 1 162.0197 0.27
163.04 C9H7O3- 1 163.0401 -0.35
164.0354 C8H6NO3- 1 164.0353 0.26
164.048 C9H8O3- 1 164.0479 0.59
164.0718 C9H10NO2- 1 164.0717 0.47
166.0148 C7H4NO4- 1 166.0146 1.56
166.0508 C8H8NO3- 1 166.051 -0.82
176.0352 C9H6NO3- 1 176.0353 -0.49
177.0431 C9H7NO3- 1 177.0431 -0.29
178.0509 C9H8NO3- 1 178.051 -0.15
179.0713 C10H11O3- 1 179.0714 -0.16
192.0667 C10H10NO3- 1 192.0666 0.23
193.0378 C9H7NO4- 1 193.0381 -1.22
193.0744 C10H11NO3- 1 193.0744 -0.32
194.0458 C9H8NO4- 1 194.0459 -0.21
207.0411 C9H7N2O4- 1 207.0411 -0.24
208.0614 C10H10NO4- 1 208.0615 -0.82
209.0693 C10H11NO4- 1 209.0694 -0.32
223.0361 C9H7N2O5- 1 223.036 0.11
224.0439 C9H8N2O5- 1 224.0439 0.09
239.0674 C10H11N2O5- 1 239.0673 0.02
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
65.0398 119348.9 1
68.9984 82065 1
80.0269 111399.9 1
81.071 109973.1 1
91.0554 1166899.2 15
95.014 197161 2
107.0504 242169.6 3
107.0867 2021428.8 26
108.0217 81618.9 1
109.017 261521.4 3
109.0296 116561.8 1
119.0504 143678 1
121.0297 109989.9 1
123.009 395504.5 5
123.0327 4862814.4 63
134.0249 318454.5 4
135.0453 700916.1 9
136.053 1844250.5 23
146.0373 113770 1
147.0453 298362.6 3
148.0402 893774 11
149.0482 5033399.4 65
150.056 6189449.7 80
151.0274 1927458.3 25
151.0764 9490046.3 123
160.0406 97835.1 1
162.0197 1901583.1 24
163.04 475851.6 6
164.0354 666061.7 8
164.048 552662.1 7
164.0718 6591522.2 85
166.0148 117046.8 1
166.0508 795701.3 10
176.0352 9538939.8 123
177.0431 15142352.9 196
178.0509 6262434.4 81
179.0713 3785458.8 49
192.0667 826754 10
193.0378 95309.9 1
193.0744 973012.4 12
194.0458 3935966.6 51
207.0411 76903325.4 999
208.0614 2085029.9 27
209.0693 1457468.8 18
223.0361 464980.4 6
224.0439 789889.6 10
239.0674 9231084.5 119
//
