ACCESSION: MSBNK-Eawag-EA025757
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-001l-0900000000-f8e4148fc9e904fa2e4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0292 C7H5O2- 1 121.0295 -2.34
  126.011 C9H2O- 1 126.0111 -1.06
  134.0247 C7H4NO2- 1 134.0248 -0.24
  136.0408 C7H6NO2- 1 136.0404 2.85
  148.04 C8H6NO2- 1 148.0404 -2.65
  149.0243 C8H5O3- 1 149.0244 -0.59
  151.0771 C9H11O2- 1 151.0765 4.35
  162.0194 C8H4NO3- 1 162.0197 -1.58
  176.0354 C9H6NO3- 1 176.0353 0.36
  177.0433 C9H7NO3- 1 177.0431 0.67
  178.0508 C9H8NO3- 1 178.051 -0.66
  192.0666 C10H10NO3- 1 192.0666 -0.19
  193.0257 C8H5N2O4- 1 193.0255 1.03
  194.0451 C9H8NO4- 1 194.0459 -3.82
  207.0414 C9H7N2O4- 1 207.0411 1.45
  209.0202 C8H5N2O5- 1 209.0204 -0.74
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  121.0292 45338.4 79
  126.011 17654.1 31
  134.0247 566331.5 999
  136.0408 45199.3 79
  148.04 26413.4 46
  149.0243 26192 46
  151.0771 23718.4 41
  162.0194 83982.4 148
  176.0354 105501.9 186
  177.0433 25262.5 44
  178.0508 84182.9 148
  192.0666 37616.7 66
  193.0257 183956.6 324
  194.0451 100357.2 177
  207.0414 31937.7 56
  209.0202 85132.6 150
//