ACCESSION: MSBNK-Eawag-EQ310951
RECORD_TITLE: Dinoterb; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-000i-0090000000-1629a6200ed0fe463482
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.0351 C9H6NO3- 1 176.0353 -1.46
  179.0712 C10H11O3- 1 179.0714 -1.16
  193.0739 C10H11NO3- 1 193.0744 -2.96
  207.041 C9H7N2O4- 1 207.0411 -0.48
  209.0695 C10H11NO4- 1 209.0694 0.69
  239.0673 C10H11N2O5- 1 239.0673 -0.02
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  176.0351 284252.5 1
  179.0712 334466.3 1
  193.0739 273562.3 1
  207.041 2004368 8
  209.0695 394338.4 1
  239.0673 239968106.7 999
//