ACCESSION: MSBNK-Eawag-EA025763
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-001i-0900000000-48d5607e19bf1383d4ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.029 C7H5O2- 1 121.0295 -4.32
  126.0116 C9H2O- 1 126.0111 3.94
  134.0246 C7H4NO2- 1 134.0248 -1.43
  136.0399 C7H6NO2- 1 136.0404 -3.76
  148.0406 C8H6NO2- 1 148.0404 1.07
  149.0241 C8H5O3- 1 149.0244 -2.06
  150.0561 C8H8NO2- 1 150.0561 0.45
  151.077 C9H11O2- 1 151.0765 3.62
  162.0195 C8H4NO3- 1 162.0197 -1.21
  164.0475 C9H8O3- 1 164.0479 -2.39
  176.0348 C9H6NO3- 1 176.0353 -3.11
  177.0426 C9H7NO3- 1 177.0431 -3.12
  178.0511 C9H8NO3- 1 178.051 0.58
  192.0673 C10H10NO3- 1 192.0666 3.51
  193.0252 C8H5N2O4- 1 193.0255 -1.24
  194.0458 C9H8NO4- 1 194.0459 -0.37
  207.0407 C9H7N2O4- 1 207.0411 -2.08
  209.0202 C8H5N2O5- 1 209.0204 -1.03
  239.0671 C10H11N2O5- 1 239.0673 -0.9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  121.029 16601.1 65
  126.0116 5797.9 22
  134.0246 251845.8 999
  136.0399 13773.1 54
  148.0406 10339.2 41
  149.0241 17431 69
  150.0561 10852.2 43
  151.077 9717.9 38
  162.0195 39644.7 157
  164.0475 13659.1 54
  176.0348 29654.5 117
  177.0426 11702.3 46
  178.0511 15267.1 60
  192.0673 14375.8 57
  193.0252 89550.7 355
  194.0458 25787.6 102
  207.0407 9547.5 37
  209.0202 27933.5 110
  239.0671 9938 39
//