ACCESSION: MSBNK-Eawag-EA025756
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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$SPLASH: splash10-0006-0910000000-292c58128b537d67030a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0294 C7H5O2- 1 121.0295 -0.93
  134.0245 C7H4NO2- 1 134.0248 -2.1
  136.0403 C7H6NO2- 1 136.0404 -0.46
  151.0761 C9H11O2- 1 151.0765 -2.4
  162.0191 C8H4NO3- 1 162.0197 -3.56
  164.0478 C9H8O3- 1 164.0479 -0.75
  176.0354 C9H6NO3- 1 176.0353 0.7
  177.0431 C9H7NO3- 1 177.0431 -0.29
  178.0512 C9H8NO3- 1 178.051 1.37
  179.0711 C10H11O3- 1 179.0714 -1.72
  192.0664 C10H10NO3- 1 192.0666 -1.23
  193.0254 C8H5N2O4- 1 193.0255 -0.26
  194.0453 C9H8NO4- 1 194.0459 -3
  207.0414 C9H7N2O4- 1 207.0411 1.5
  209.0203 C8H5N2O5- 1 209.0204 -0.41
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  121.0294 49566.2 60
  134.0245 108025 132
  136.0403 73011.2 89
  151.0761 63728.9 77
  162.0191 40657.3 49
  164.0478 55165.1 67
  176.0354 134160.9 164
  177.0431 68806.9 84
  178.0512 144416.2 176
  179.0711 20601.6 25
  192.0664 228049.6 278
  193.0254 816846.3 999
  194.0453 392615.9 480
  207.0414 125481.5 153
  209.0203 195113 238
//