ACCESSION: MSBNK-Eawag-EA025764
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0006-0930000000-ef4db394090021305f40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0165 C5H3NO2- 1 109.0169 -3.64
  130.0659 C9H8N- 1 130.0662 -2.71
  137.0122 C6H3NO3- 1 137.0118 2.84
  149.0355 C7H5N2O2- 1 149.0357 -0.88
  151.0762 C9H11O2- 1 151.0765 -1.94
  163.0268 C8H5NO3- 1 163.0275 -4.06
  174.0557 C10H8NO2- 1 174.0561 -1.97
  176.0353 C9H6NO3- 1 176.0353 -0.26
  179.0712 C10H11O3- 1 179.0714 -1.05
  180.0298 C8H6NO4- 1 180.0302 -2.17
  190.0506 C10H8NO3- 1 190.051 -2.03
  191.0588 C10H9NO3- 1 191.0588 0.04
  192.0661 C10H10NO3- 1 192.0666 -2.9
  193.0254 C8H5N2O4- 1 193.0255 -0.21
  194.0459 C9H8NO4- 1 194.0459 0.15
  203.0467 C10H7N2O3- 1 203.0462 2.58
  207.0409 C9H7N2O4- 1 207.0411 -0.97
  208.0609 C10H10NO4- 1 208.0615 -2.79
  209.0693 C10H11NO4- 1 209.0694 -0.17
  210.0279 C8H6N2O5- 1 210.0282 -1.38
  221.0566 C10H9N2O4- 1 221.0568 -0.63
  222.0644 C10H10N2O4- 1 222.0646 -0.88
  224.0437 C9H8N2O5- 1 224.0439 -0.94
  239.0671 C10H11N2O5- 1 239.0673 -1.07
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  109.0165 16327.7 2
  130.0659 9630 1
  137.0122 37440.8 5
  149.0355 38833.6 5
  151.0762 15409.2 2
  163.0268 8560.9 1
  174.0557 9880.1 1
  176.0353 63742.3 9
  179.0712 126711.1 18
  180.0298 45508.6 6
  190.0506 10587.7 1
  191.0588 102202.3 14
  192.0661 38890.4 5
  193.0254 461475.9 66
  194.0459 6919604.6 999
  203.0467 10850 1
  207.0409 59167.8 8
  208.0609 45933.7 6
  209.0693 525769.4 75
  210.0279 399601.4 57
  221.0566 573655.8 82
  222.0644 851946 122
  224.0437 33671.9 4
  239.0671 267917.2 38
//