ACCESSION: MSBNK-Eawag-EA025754
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000i-0390000000-f9f4bfde78b8e758cdf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0761 C9H11O2- 1 151.0765 -2.07
  176.0356 C9H6NO3- 1 176.0353 1.33
  179.0718 C10H11O3- 1 179.0714 2.47
  180.0296 C8H6NO4- 1 180.0302 -3.56
  190.051 C10H8NO3- 1 190.051 0.39
  192.0667 C10H10NO3- 1 192.0666 0.54
  193.0255 C8H5N2O4- 1 193.0255 -0.05
  194.0458 C9H8NO4- 1 194.0459 -0.21
  207.0413 C9H7N2O4- 1 207.0411 0.67
  208.0606 C10H10NO4- 1 208.0615 -4.33
  209.0211 C8H5N2O5- 1 209.0204 3.47
  209.0692 C10H11NO4- 1 209.0694 -0.84
  210.0278 C8H6N2O5- 1 210.0282 -1.9
  221.0575 C10H9N2O4- 1 221.0568 3.3
  222.0645 C10H10N2O4- 1 222.0646 -0.43
  239.0673 C10H11N2O5- 1 239.0673 -0.36
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  151.0761 28802.3 9
  176.0356 26661.6 8
  179.0718 73709.4 23
  180.0296 37586.8 11
  190.051 20025 6
  192.0667 133387.8 42
  193.0255 476059.2 151
  194.0458 735701.5 234
  207.0413 93623.9 29
  208.0606 31164.5 9
  209.0211 51669 16
  209.0692 86023 27
  210.0278 109674.9 34
  221.0575 66254.1 21
  222.0645 195676.7 62
  239.0673 3136395.5 999
//