ACCESSION: MSBNK-Athens_Univ-AU233058
RECORD_TITLE: Dinoseb; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.968 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 239.0677
MS$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$SPLASH: splash10-000l-0790000000-d9f6b74288da50fecaae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0241 C7H4NO2- 2 134.0248 -5.2
  136.0398 C7H6NO2- 2 136.0404 -4.53
  151.0758 C9H11O2- 2 151.0765 -4.56
  163.0272 C8H5NO3- 1 163.0275 -1.74
  164.0338 C8H6NO3- 1 164.0353 -9.24
  164.0444 C4H8N2O5- 2 164.0439 3.24
  176.0348 C9H6NO3- 1 176.0353 -3.09
  177.0415 C9H7NO3- 1 177.0431 -9.3
  178.0497 C9H8NO3- 1 178.051 -7.06
  179.0707 C10H11O3- 2 179.0714 -3.66
  180.0294 C8H6NO4- 1 180.0302 -4.38
  180.0742 C9[13]CH11O3- 1 180.0742 -0.06
  191.058 C10H9NO3- 1 191.0588 -4.31
  192.0667 C10H10NO3- 1 192.0666 0.2
  193.0256 C8H5N2O4- 1 193.0255 0.69
  194.0268 C7[13]CH5N2O4- 1 194.0283 -7.52
  194.0456 C9H8NO4- 1 194.0459 -1.49
  195.0485 C8[13]CH8NO4- 1 195.0487 -1.08
  207.0404 C9H7N2O4- 1 207.0411 -3.73
  208.0597 C10H10NO4- 1 208.0615 -8.72
  209.0195 C8H5N2O5- 1 209.0204 -4.11
  209.0687 C10H11NO4- 1 209.0694 -3.02
  210.0275 C8H6N2O5- 1 210.0282 -3.57
  221.0557 C10H9N2O4- 1 221.0568 -4.82
  222.0635 C10H10N2O4- 1 222.0646 -4.85
  223.0677 C9[13]CH10N2O4- 1 223.0674 1.21
  239.0675 C10H11N2O5- 1 239.0673 0.67
  240.07 C9[13]CH11N2O5- 1 240.0702 -0.62
  241.0718 C10H11N2O4[18]O- 1 241.071 2.94
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  134.0241 5880 19
  136.0398 2060 6
  151.0758 7248 24
  163.0272 5492 18
  164.0338 2132 7
  164.0444 2428 8
  176.0348 11252 37
  177.0415 5260 17
  178.0497 6180 20
  179.0707 9824 32
  180.0294 7020 23
  180.0742 1592 5
  191.058 2316 7
  192.0667 29104 97
  193.0256 125236 420
  194.0268 9456 31
  194.0456 114264 383
  195.0485 13164 44
  207.0404 17492 58
  208.0597 5044 16
  209.0195 11100 37
  209.0687 8836 29
  210.0275 10664 35
  221.0557 8292 27
  222.0635 23056 77
  223.0677 3236 10
  239.0675 297676 999
  240.07 40496 135
  241.0718 3108 10
//