MassBank Record: EA025756



 Dinoseb; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025756
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 75%; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-0006-0910000000-292c58128b537d67030a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0294 C7H5O2- 1 121.0295 -0.93 134.0245 C7H4NO2- 1 134.0248 -2.1 136.0403 C7H6NO2- 1 136.0404 -0.46 151.0761 C9H11O2- 1 151.0765 -2.4 162.0191 C8H4NO3- 1 162.0197 -3.56 164.0478 C9H8O3- 1 164.0479 -0.75 176.0354 C9H6NO3- 1 176.0353 0.7 177.0431 C9H7NO3- 1 177.0431 -0.29 178.0512 C9H8NO3- 1 178.051 1.37 179.0711 C10H11O3- 1 179.0714 -1.72 192.0664 C10H10NO3- 1 192.0666 -1.23 193.0254 C8H5N2O4- 1 193.0255 -0.26 194.0453 C9H8NO4- 1 194.0459 -3 207.0414 C9H7N2O4- 1 207.0411 1.5 209.0203 C8H5N2O5- 1 209.0204 -0.41 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 121.0294 49566.2 60 134.0245 108025 132 136.0403 73011.2 89 151.0761 63728.9 77 162.0191 40657.3 49 164.0478 55165.1 67 176.0354 134160.9 164 177.0431 68806.9 84 178.0512 144416.2 176 179.0711 20601.6 25 192.0664 228049.6 278 193.0254 816846.3 999 194.0453 392615.9 480 207.0414 125481.5 153 209.0203 195113 238 //