ACCESSION: MSBNK-Athens_Univ-AU233059
RECORD_TITLE: Dinoseb; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2330

CH$NAME: Dinoseb
CH$NAME: 2-butan-2-yl-4,6-dinitrophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂N₂O₅
CH$EXACT_MASS: 240.0746215
CH$SMILES: CCC(C)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3
CH$LINK: CAS 88-85-7
CH$LINK: CHEBI 83632
CH$LINK: KEGG C14302
CH$LINK: PUBCHEM CID:6950
CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6684
CH$LINK: COMPTOX DTXSID3020207

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.992 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 239.0674
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0673
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0006-0910000000-5429bce29b1c5ce862f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0299 C7H5O2- 1 121.0295 3.33
  122.0379 C7H6O2- 1 122.0373 5.07
  134.025 C7H4NO2- 2 134.0248 2.08
  135.0319 C7H5NO2- 2 135.0326 -4.98
  136.0394 C7H6NO2- 2 136.0404 -7.44
  137.0478 C7H7NO2- 2 137.0482 -2.77
  138.019 C6H4NO3- 2 138.0197 -5.16
  146.0249 C8H4NO2- 2 146.0248 0.75
  146.0357 C9H6O2- 2 146.0373 -11.46
  147.0445 C9H7O2- 2 147.0452 -4.25
  148.0409 C8H6NO2- 2 148.0404 3.33
  149.0247 C8H5O3- 1 149.0244 1.91
  149.0479 C8H7NO2- 2 149.0482 -2.09
  150.0324 C8H6O3- 1 150.0322 1.21
  150.0562 C8H8NO2- 2 150.0561 1.12
  151.0279 C7H5NO3- 2 151.0275 2.44
  151.0761 C9H11O2- 2 151.0765 -2.33
  152.0347 C7H6NO3- 2 152.0353 -3.77
  152.0793 C8[13]CH11O2- 1 152.0793 0.55
  160.0392 C9H6NO2- 2 160.0404 -7.65
  162.0199 C8H4NO3- 1 162.0197 1.19
  162.0684 C10H10O2- 2 162.0686 -1.67
  163.0276 C8H5NO3- 1 163.0275 0.54
  164.0337 C8H6NO3- 1 164.0353 -9.72
  164.0459 C9H8O3- 2 164.0479 -11.9
  165.0517 C4H9N2O5- 2 165.0517 -0.21
  174.0543 C7H10O5- 2 174.0534 5.45
  176.0348 C9H6NO3- 1 176.0353 -2.72
  177.0421 C9H7NO3- 1 177.0431 -5.61
  178.0509 C9H8NO3- 1 178.051 -0.47
  179.0231 C8H5NO4- 1 179.0224 3.67
  179.0527 C8[13]CH8NO3- 1 179.0538 -5.96
  179.0701 C10H11O3- 2 179.0714 -6.84
  180.0303 C8H6NO4- 1 180.0302 0.46
  181.0352 C8H7NO4- 1 181.0381 -15.95
  190.0514 C10H8NO3- 1 190.051 2.31
  191.0584 C10H9NO3- 1 191.0588 -2.27
  192.0662 C10H10NO3- 1 192.0666 -2.16
  193.0257 C8H5N2O4- 1 193.0255 1.36
  194.0277 C7[13]CH5N2O4- 1 194.0283 -2.82
  194.0454 C9H8NO4- 1 194.0459 -2.36
  195.0292 C8H5N2O3[18]O- 1 195.0292 0.31
  195.0492 C8[13]CH8NO4- 1 195.0487 2.74
  196.05 C9H8NO3[18]O- 1 196.0496 2.36
  207.0406 C9H7N2O4- 1 207.0411 -2.64
  208.058 C10H10NO4- 1 208.0615 -16.96
  209.0199 C8H5N2O5- 1 209.0204 -2.35
  209.068 C10H11NO4- 1 209.0694 -6.25
  210.0249 C7[13]CH5N2O5- 1 210.0232 8.08
  221.058 C10H9N2O4- 1 221.0568 5.46
  222.0633 C10H10N2O4- 1 222.0646 -5.66
  239.067 C10H11N2O5- 1 239.0673 -1.35
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  121.0299 1992 14
  122.0379 1372 10
  134.025 33216 243
  135.0319 7988 58
  136.0394 5464 40
  137.0478 1036 7
  138.019 816 5
  146.0249 916 6
  146.0357 1168 8
  147.0445 1940 14
  148.0409 1492 10
  149.0247 1968 14
  149.0479 1012 7
  150.0324 1876 13
  150.0562 1580 11
  151.0279 952 6
  151.0761 8504 62
  152.0347 980 7
  152.0793 1180 8
  160.0392 1184 8
  162.0199 5428 39
  162.0684 1484 10
  163.0276 24208 177
  164.0337 4900 35
  164.0459 6220 45
  165.0517 1052 7
  174.0543 972 7
  176.0348 16020 117
  177.0421 13500 99
  178.0509 15472 113
  179.0231 1864 13
  179.0527 1752 12
  179.0701 3976 29
  180.0303 4456 32
  181.0352 936 6
  190.0514 1892 13
  191.0584 872 6
  192.0662 28708 210
  193.0257 136044 999
  194.0277 12632 92
  194.0454 59204 434
  195.0292 1328 9
  195.0492 7304 53
  196.05 788 5
  207.0406 16052 117
  208.058 3896 28
  209.0199 24564 180
  209.068 1564 11
  210.0249 3416 25
  221.058 1756 12
  222.0633 3844 28
  239.067 10500 77
//