MassBank Record: EA025760



 Dinoseb; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025760
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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-0390000000-515e5f3c61db958b4d4a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 151.076 C9H11O2- 1 151.0765 -2.87 176.0351 C9H6NO3- 1 176.0353 -0.95 178.0507 C9H8NO3- 1 178.051 -1.44 179.0711 C10H11O3- 1 179.0714 -1.38 180.0302 C8H6NO4- 1 180.0302 0.05 192.0663 C10H10NO3- 1 192.0666 -1.55 193.0253 C8H5N2O4- 1 193.0255 -0.78 194.0457 C9H8NO4- 1 194.0459 -0.93 207.0408 C9H7N2O4- 1 207.0411 -1.5 208.061 C10H10NO4- 1 208.0615 -2.51 209.0206 C8H5N2O5- 1 209.0204 0.79 209.0688 C10H11NO4- 1 209.0694 -2.52 210.0283 C8H6N2O5- 1 210.0282 0.14 221.0565 C10H9N2O4- 1 221.0568 -1.49 222.0645 C10H10N2O4- 1 222.0646 -0.25 224.0438 C9H8N2O5- 1 224.0439 -0.13 239.0672 C10H11N2O5- 1 239.0673 -0.56 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 151.076 19114.9 7 176.0351 30071.9 12 178.0507 12195.9 4 179.0711 46516.5 18 180.0302 21630.3 8 192.0663 93290 37 193.0253 363976.1 148 194.0457 565295.6 229 207.0408 69763 28 208.061 25185.2 10 209.0206 31363.3 12 209.0688 53487.6 21 210.0283 63367.3 25 221.0565 45076.9 18 222.0645 157004 63 224.0438 11462.5 4 239.0672 2455932.3 999 //