ACCESSION: MSBNK-Eawag-EQ310953
RECORD_TITLE: Dinoterb; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-000i-0190000000-3cf2f66fec2025797e77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0867 C8H11- 1 107.0866 0.34
123.0327 C6H5NO2- 1 123.0326 1
136.0532 C8H8O2- 1 136.053 1.34
149.048 C8H7NO2- 1 149.0482 -1.79
150.056 C8H8NO2- 1 150.0561 -0.41
151.0274 C7H5NO3- 1 151.0275 -0.34
151.0764 C9H11O2- 1 151.0765 -0.09
153.0068 C6H3NO4- 1 153.0068 0.61
164.0718 C9H10NO2- 1 164.0717 0.29
166.0509 C8H8NO3- 1 166.051 -0.58
167.0227 C7H5NO4- 1 167.0224 1.52
176.0352 C9H6NO3- 1 176.0353 -0.61
177.0431 C9H7NO3- 1 177.0431 -0.01
178.051 C9H8NO3- 1 178.051 0.24
179.0714 C10H11O3- 1 179.0714 0.12
192.0667 C10H10NO3- 1 192.0666 0.33
193.0743 C10H11NO3- 1 193.0744 -0.53
194.0459 C9H8NO4- 1 194.0459 -0.06
206.0333 C9H6N2O4- 1 206.0333 0.07
207.0411 C9H7N2O4- 1 207.0411 -0.1
208.0615 C10H10NO4- 1 208.0615 -0.25
209.0693 C10H11NO4- 1 209.0694 -0.08
223.0359 C9H7N2O5- 1 223.036 -0.6
224.0439 C9H8N2O5- 1 224.0439 0.04
239.0674 C10H11N2O5- 1 239.0673 0.19
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
107.0867 1335350 9
123.0327 1176927.7 8
136.0532 249819 1
149.048 416394.4 2
150.056 1381374.5 9
151.0274 1390078.8 9
151.0764 4679044 32
153.0068 384399.7 2
164.0718 978552 6
166.0509 615240.6 4
167.0227 236494.3 1
176.0352 1248286.7 8
177.0431 1164443 8
178.051 2009940.9 14
179.0714 6655324.9 46
192.0667 215659.3 1
193.0743 1873278.9 13
194.0459 3895901 27
206.0333 341462 2
207.0411 44460593.7 310
208.0615 2157638.9 15
209.0693 7205797.5 50
223.0359 345841.1 2
224.0439 4158805 29
239.0674 143135550.4 999
//
