ACCESSION: MSBNK-Eawag-EA025761
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 257

CH$NAME: Dinoseb
CH$NAME: 2,4-dinitro-6-sec-butyl-phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂N₂O₅
CH$EXACT_MASS: 240.0746
CH$SMILES: OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC
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$LINK: KEGG C14302
CH$LINK: PUBCHEM CID:6950
CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6684
CH$LINK: COMPTOX DTXSID3020207

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 13.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 239.0673
MS$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 1.3.1

PK$SPLASH: splash10-0006-0920000000-34b27038238796b1d5bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0403 C7H6NO2- 1 136.0404 -0.6
  151.0764 C9H11O2- 1 151.0765 -0.15
  164.0348 C8H6NO3- 1 164.0353 -3.15
  164.0476 C9H8O3- 1 164.0479 -1.72
  176.0355 C9H6NO3- 1 176.0353 0.87
  177.043 C9H7NO3- 1 177.0431 -0.74
  178.0508 C9H8NO3- 1 178.051 -1.05
  179.0712 C10H11O3- 1 179.0714 -0.94
  180.03 C8H6NO4- 1 180.0302 -1.01
  192.0665 C10H10NO3- 1 192.0666 -0.71
  193.0253 C8H5N2O4- 1 193.0255 -0.73
  194.0456 C9H8NO4- 1 194.0459 -1.3
  207.041 C9H7N2O4- 1 207.0411 -0.63
  208.061 C10H10NO4- 1 208.0615 -2.46
  209.0199 C8H5N2O5- 1 209.0204 -2.32
  209.0688 C10H11NO4- 1 209.0694 -2.8
  210.0281 C8H6N2O5- 1 210.0282 -0.48
  221.0565 C10H9N2O4- 1 221.0568 -1.09
  222.0645 C10H10N2O4- 1 222.0646 -0.56
  239.0673 C10H11N2O5- 1 239.0673 -0.4
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  136.0403 32681.1 36
  151.0764 61311.2 68
  164.0348 20900.4 23
  164.0476 17531.9 19
  176.0355 80057.3 88
  177.043 18686.8 20
  178.0508 57809.9 64
  179.0712 59884.7 66
  180.03 30411.6 33
  192.0665 240342.8 266
  193.0253 899678.1 999
  194.0456 638851.6 709
  207.041 123084.8 136
  208.061 29721.6 33
  209.0199 96003.3 106
  209.0688 17785.6 19
  210.0281 23599.1 26
  221.0565 19537 21
  222.0645 67179 74
  239.0673 265805.7 295
//