ACCESSION: MSBNK-Eawag-EA025755
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-0920000000-a1e67bb6c4fc57c2fe87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0406 C7H6NO2- 1 136.0404 1.82
  151.0764 C9H11O2- 1 151.0765 -0.48
  176.0355 C9H6NO3- 1 176.0353 0.81
  178.0508 C9H8NO3- 1 178.051 -0.71
  179.0714 C10H11O3- 1 179.0714 0.35
  180.0302 C8H6NO4- 1 180.0302 0.1
  192.0666 C10H10NO3- 1 192.0666 -0.19
  193.0252 C8H5N2O4- 1 193.0255 -1.3
  194.0458 C9H8NO4- 1 194.0459 -0.52
  207.041 C9H7N2O4- 1 207.0411 -0.68
  209.0199 C8H5N2O5- 1 209.0204 -2.18
  209.0688 C10H11NO4- 1 209.0694 -2.61
  210.0277 C8H6N2O5- 1 210.0282 -2.38
  221.0561 C10H9N2O4- 1 221.0568 -2.94
  222.0643 C10H10N2O4- 1 222.0646 -1.56
  239.0675 C10H11N2O5- 1 239.0673 0.69
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  136.0406 44822.7 34
  151.0764 72010.2 55
  176.0355 113946.8 88
  178.0508 105311.8 81
  179.0714 93834 72
  180.0302 85620 66
  192.0666 364741.3 283
  193.0252 1285181 999
  194.0458 801620.9 623
  207.041 184885.8 143
  209.0199 116176.2 90
  209.0688 28290.9 21
  210.0277 34003 26
  221.0561 44137.6 34
  222.0643 98082.8 76
  239.0675 370147.8 287
//