ACCESSION: MSBNK-Eawag-EA025751
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0006-0950000000-8f610c6ca6ff1d22298b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0169 C5H3NO2- 1 109.0169 -0.34
  130.0665 C9H8N- 1 130.0662 2.36
  137.0117 C6H3NO3- 1 137.0118 -0.81
  149.0354 C7H5N2O2- 1 149.0357 -1.75
  151.0764 C9H11O2- 1 151.0765 -0.35
  174.0562 C10H8NO2- 1 174.0561 0.96
  176.0352 C9H6NO3- 1 176.0353 -0.44
  179.0714 C10H11O3- 1 179.0714 0.12
  180.0304 C8H6NO4- 1 180.0302 0.99
  191.0589 C10H9NO3- 1 191.0588 0.51
  192.0667 C10H10NO3- 1 192.0666 0.59
  193.0256 C8H5N2O4- 1 193.0255 0.83
  194.046 C9H8NO4- 1 194.0459 0.71
  203.0458 C10H7N2O3- 1 203.0462 -1.95
  207.0413 C9H7N2O4- 1 207.0411 1.01
  208.062 C10H10NO4- 1 208.0615 2.25
  209.0694 C10H11NO4- 1 209.0694 0.26
  210.0283 C8H6N2O5- 1 210.0282 0.14
  221.0569 C10H9N2O4- 1 221.0568 0.36
  222.0646 C10H10N2O4- 1 222.0646 0.11
  224.0439 C9H8N2O5- 1 224.0439 0.36
  239.0673 C10H11N2O5- 1 239.0673 -0.15
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  109.0169 52525.9 5
  130.0665 20362.1 2
  137.0117 112281.4 11
  149.0354 94942.6 9
  151.0764 45256.2 4
  174.0562 65598.9 6
  176.0352 145027.5 14
  179.0714 342517 34
  180.0304 164229.5 16
  191.0589 277054.9 27
  192.0667 192628.1 19
  193.0256 847654.1 84
  194.046 10046884.3 999
  203.0458 57517.3 5
  207.0413 128979.7 12
  208.062 203411.1 20
  209.0694 1255199.6 124
  210.0283 915433.6 91
  221.0569 1213005.9 120
  222.0646 1816828.2 180
  224.0439 89013.8 8
  239.0673 1689492.2 167
//