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MassBank Record: MSBNK-Eawag-EQ310952

Dinoterb; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ310952
RECORD_TITLE: Dinoterb; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000i-0090000000-35e6788b664dd724c75f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0556 C8H8NO2- 1 150.0561 -3.08
  151.0765 C9H11O2- 1 151.0765 0.24
  176.0351 C9H6NO3- 1 176.0353 -1.17
  179.0713 C10H11O3- 1 179.0714 -0.38
  193.0741 C10H11NO3- 1 193.0744 -1.93
  194.0461 C9H8NO4- 1 194.0459 1.23
  207.0411 C9H7N2O4- 1 207.0411 0
  208.0617 C10H10NO4- 1 208.0615 0.71
  209.0693 C10H11NO4- 1 209.0694 -0.32
  224.0437 C9H8N2O5- 1 224.0439 -0.58
  239.0674 C10H11N2O5- 1 239.0673 0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  150.0556 308229.3 1
  151.0765 617152.7 2
  176.0351 282463.4 1
  179.0713 992419.8 4
  193.0741 560699.4 2
  194.0461 471234.4 1
  207.0411 6258619.1 25
  208.0617 378244.4 1
  209.0693 2152665 8
  224.0437 1100761.3 4
  239.0674 247271762 999
//

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