MassBank Record: EA025763



 Dinoseb; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025763
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 90%; 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-001i-0900000000-48d5607e19bf1383d4ac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.029 C7H5O2- 1 121.0295 -4.32 126.0116 C9H2O- 1 126.0111 3.94 134.0246 C7H4NO2- 1 134.0248 -1.43 136.0399 C7H6NO2- 1 136.0404 -3.76 148.0406 C8H6NO2- 1 148.0404 1.07 149.0241 C8H5O3- 1 149.0244 -2.06 150.0561 C8H8NO2- 1 150.0561 0.45 151.077 C9H11O2- 1 151.0765 3.62 162.0195 C8H4NO3- 1 162.0197 -1.21 164.0475 C9H8O3- 1 164.0479 -2.39 176.0348 C9H6NO3- 1 176.0353 -3.11 177.0426 C9H7NO3- 1 177.0431 -3.12 178.0511 C9H8NO3- 1 178.051 0.58 192.0673 C10H10NO3- 1 192.0666 3.51 193.0252 C8H5N2O4- 1 193.0255 -1.24 194.0458 C9H8NO4- 1 194.0459 -0.37 207.0407 C9H7N2O4- 1 207.0411 -2.08 209.0202 C8H5N2O5- 1 209.0204 -1.03 239.0671 C10H11N2O5- 1 239.0673 -0.9 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 121.029 16601.1 65 126.0116 5797.9 22 134.0246 251845.8 999 136.0399 13773.1 54 148.0406 10339.2 41 149.0241 17431 69 150.0561 10852.2 43 151.077 9717.9 38 162.0195 39644.7 157 164.0475 13659.1 54 176.0348 29654.5 117 177.0426 11702.3 46 178.0511 15267.1 60 192.0673 14375.8 57 193.0252 89550.7 355 194.0458 25787.6 102 207.0407 9547.5 37 209.0202 27933.5 110 239.0671 9938 39 //