ACCESSION: MSBNK-Eawag-EQ310954
RECORD_TITLE: Dinoterb; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.3 min
AC$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$SPLASH: splash10-0a4r-0390000000-00afb3703b22ac045825
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0555 C7H7- 1 91.0553 1.61
95.014 C5H3O2- 1 95.0139 1.86
107.0867 C8H11- 1 107.0866 0.99
109.0295 C6H5O2- 1 109.0295 0.34
123.009 C6H3O3- 1 123.0088 1.65
123.0327 C6H5NO2- 1 123.0326 0.76
135.0817 C9H11O- 1 135.0815 1.27
136.053 C8H8O2- 1 136.053 0.16
148.0403 C8H6NO2- 1 148.0404 -0.82
149.0482 C8H7NO2- 1 149.0482 -0.45
150.056 C8H8NO2- 1 150.0561 -0.35
151.0275 C7H5NO3- 1 151.0275 0.39
151.0764 C9H11O2- 1 151.0765 -0.09
153.0068 C6H3NO4- 1 153.0068 0.42
162.0197 C8H4NO3- 1 162.0197 0.45
164.0356 C8H6NO3- 1 164.0353 1.67
164.0483 C9H8O3- 1 164.0479 2.42
164.0718 C9H10NO2- 1 164.0717 0.72
165.0794 C9H11NO2- 1 165.0795 -0.71
166.0145 C7H4NO4- 1 166.0146 -0.43
166.051 C8H8NO3- 1 166.051 -0.04
167.0225 C7H5NO4- 1 167.0224 0.8
176.0351 C9H6NO3- 1 176.0353 -0.95
177.0431 C9H7NO3- 1 177.0431 -0.18
178.051 C9H8NO3- 1 178.051 -0.09
179.0714 C10H11O3- 1 179.0714 -0.04
181.0746 C9H11NO3- 1 181.0744 0.71
192.0667 C10H10NO3- 1 192.0666 0.38
193.0743 C10H11NO3- 1 193.0744 -0.68
194.0458 C9H8NO4- 1 194.0459 -0.32
206.0334 C9H6N2O4- 1 206.0333 0.61
207.0411 C9H7N2O4- 1 207.0411 -0.24
208.0615 C10H10NO4- 1 208.0615 -0.3
209.0693 C10H11NO4- 1 209.0694 -0.27
223.036 C9H7N2O5- 1 223.036 -0.43
224.0439 C9H8N2O5- 1 224.0439 0.18
239.0674 C10H11N2O5- 1 239.0673 0.15
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
91.0555 287913.4 3
95.014 84252.1 1
107.0867 2429295 31
109.0295 77067.9 1
123.009 361913.7 4
123.0327 2959605.3 38
135.0817 253923.3 3
136.053 719325.9 9
148.0403 434691.1 5
149.0482 741333.4 9
150.056 3220464.2 41
151.0275 1930963.5 25
151.0764 8707657.5 113
153.0068 317562.9 4
162.0197 329881.4 4
164.0356 276024.6 3
164.0483 147301.2 1
164.0718 2595954.4 33
165.0794 96263.2 1
166.0145 479277.6 6
166.051 1131343.3 14
167.0225 98451.1 1
176.0351 2803412.9 36
177.0431 3514891.8 45
178.051 3812201.3 49
179.0714 7706587.6 100
181.0746 118450.7 1
192.0667 494486.8 6
193.0743 2180477.5 28
194.0458 5345172.4 69
206.0334 289345.5 3
207.0411 76954487.5 999
208.0615 3273018.2 42
209.0693 6434069.1 83
223.036 570189.6 7
224.0439 3586569.8 46
239.0674 62669243.4 813
//
