MassBank Record: EA025764



 Dinoseb; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025764
RECORD_TITLE: Dinoseb; LC-ESI-ITFT; MS2; CE: 35%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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: splash10-0006-0930000000-ef4db394090021305f40 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0165 C5H3NO2- 1 109.0169 -3.64 130.0659 C9H8N- 1 130.0662 -2.71 137.0122 C6H3NO3- 1 137.0118 2.84 149.0355 C7H5N2O2- 1 149.0357 -0.88 151.0762 C9H11O2- 1 151.0765 -1.94 163.0268 C8H5NO3- 1 163.0275 -4.06 174.0557 C10H8NO2- 1 174.0561 -1.97 176.0353 C9H6NO3- 1 176.0353 -0.26 179.0712 C10H11O3- 1 179.0714 -1.05 180.0298 C8H6NO4- 1 180.0302 -2.17 190.0506 C10H8NO3- 1 190.051 -2.03 191.0588 C10H9NO3- 1 191.0588 0.04 192.0661 C10H10NO3- 1 192.0666 -2.9 193.0254 C8H5N2O4- 1 193.0255 -0.21 194.0459 C9H8NO4- 1 194.0459 0.15 203.0467 C10H7N2O3- 1 203.0462 2.58 207.0409 C9H7N2O4- 1 207.0411 -0.97 208.0609 C10H10NO4- 1 208.0615 -2.79 209.0693 C10H11NO4- 1 209.0694 -0.17 210.0279 C8H6N2O5- 1 210.0282 -1.38 221.0566 C10H9N2O4- 1 221.0568 -0.63 222.0644 C10H10N2O4- 1 222.0646 -0.88 224.0437 C9H8N2O5- 1 224.0439 -0.94 239.0671 C10H11N2O5- 1 239.0673 -1.07 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 109.0165 16327.7 2 130.0659 9630 1 137.0122 37440.8 5 149.0355 38833.6 5 151.0762 15409.2 2 163.0268 8560.9 1 174.0557 9880.1 1 176.0353 63742.3 9 179.0712 126711.1 18 180.0298 45508.6 6 190.0506 10587.7 1 191.0588 102202.3 14 192.0661 38890.4 5 193.0254 461475.9 66 194.0459 6919604.6 999 203.0467 10850 1 207.0409 59167.8 8 208.0609 45933.7 6 209.0693 525769.4 75 210.0279 399601.4 57 221.0566 573655.8 82 222.0644 851946 122 224.0437 33671.9 4 239.0671 267917.2 38 //