ACCESSION: MSBNK-Eawag-EA025762
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-0910000000-2836c5f124a3a59d29ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0294 C7H5O2- 1 121.0295 -1.1
  134.0245 C7H4NO2- 1 134.0248 -1.88
  136.0403 C7H6NO2- 1 136.0404 -0.75
  149.0246 C8H5O3- 1 149.0244 1.02
  150.056 C8H8NO2- 1 150.0561 -0.61
  151.0764 C9H11O2- 1 151.0765 -0.15
  162.02 C8H4NO3- 1 162.0197 2
  163.0276 C8H5NO3- 1 163.0275 0.66
  164.0354 C8H6NO3- 1 164.0353 0.39
  164.0479 C9H8O3- 1 164.0479 -0.02
  176.0351 C9H6NO3- 1 176.0353 -1.23
  177.0429 C9H7NO3- 1 177.0431 -1.14
  178.0508 C9H8NO3- 1 178.051 -0.71
  180.0301 C8H6NO4- 1 180.0302 -0.56
  190.0505 C10H8NO3- 1 190.051 -2.19
  192.0663 C10H10NO3- 1 192.0666 -1.7
  193.0253 C8H5N2O4- 1 193.0255 -0.78
  194.0457 C9H8NO4- 1 194.0459 -0.83
  207.0409 C9H7N2O4- 1 207.0411 -1.06
  209.0202 C8H5N2O5- 1 209.0204 -0.93
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  121.0294 19417 33
  134.0245 57485.7 98
  136.0403 29785 51
  149.0246 17900.6 30
  150.056 13143.4 22
  151.0764 41614.5 71
  162.02 25601.8 43
  163.0276 13998.1 24
  164.0354 21594.3 37
  164.0479 39296.7 67
  176.0351 77915.9 133
  177.0429 42552.8 73
  178.0508 91342.2 156
  180.0301 17268.2 29
  190.0505 11417.7 19
  192.0663 129258.5 221
  193.0253 582225.4 999
  194.0457 229585.3 393
  207.0409 73463.5 126
  209.0202 121802.1 208
//