ACCESSION: MSBNK-Athens_Univ-AU233057
RECORD_TITLE: Dinoseb; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.951 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 239.0679
MS$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$SPLASH: splash10-000i-0090000000-f0b87eac0e14a96d0c8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.0252 C8H5N2O4- 1 193.0255 -1.36
  194.0461 C9H8NO4- 1 194.0459 1.22
  222.0638 C10H10N2O4- 1 222.0646 -3.46
  239.0678 C10H11N2O5- 1 239.0673 1.94
  240.0705 C9[13]CH11N2O5- 1 240.0702 1.39
  241.0717 C10H11N2O4[18]O- 1 241.071 2.77
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  193.0252 9396 10
  194.0461 17864 20
  222.0638 4888 5
  239.0678 879744 999
  240.0705 96808 109
  241.0717 8912 10
//