MassBank Record: EA025757



 Dinoseb; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 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 //