MassBank Record: EA025755



 Dinoseb; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025755
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-0006-0920000000-a1e67bb6c4fc57c2fe87 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 136.0406 C7H6NO2- 1 136.0404 1.82 151.0764 C9H11O2- 1 151.0765 -0.48 176.0355 C9H6NO3- 1 176.0353 0.81 178.0508 C9H8NO3- 1 178.051 -0.71 179.0714 C10H11O3- 1 179.0714 0.35 180.0302 C8H6NO4- 1 180.0302 0.1 192.0666 C10H10NO3- 1 192.0666 -0.19 193.0252 C8H5N2O4- 1 193.0255 -1.3 194.0458 C9H8NO4- 1 194.0459 -0.52 207.041 C9H7N2O4- 1 207.0411 -0.68 209.0199 C8H5N2O5- 1 209.0204 -2.18 209.0688 C10H11NO4- 1 209.0694 -2.61 210.0277 C8H6N2O5- 1 210.0282 -2.38 221.0561 C10H9N2O4- 1 221.0568 -2.94 222.0643 C10H10N2O4- 1 222.0646 -1.56 239.0675 C10H11N2O5- 1 239.0673 0.69 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 136.0406 44822.7 34 151.0764 72010.2 55 176.0355 113946.8 88 178.0508 105311.8 81 179.0714 93834 72 180.0302 85620 66 192.0666 364741.3 283 193.0252 1285181 999 194.0458 801620.9 623 207.041 184885.8 143 209.0199 116176.2 90 209.0688 28290.9 21 210.0277 34003 26 221.0561 44137.6 34 222.0643 98082.8 76 239.0675 370147.8 287 //