MassBank Record: UF414004



 o-Dianisidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF414004
RECORD_TITLE: o-Dianisidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4140

CH$NAME: o-Dianisidine CH$NAME: 3,3`-Dimethodybenzidine CH$NAME: 4-(4-Amino-3-methoxyphenyl)-2-methoxyaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H16N2O2 CH$EXACT_MASS: 244.1212 CH$SMILES: COc1cc(ccc1N)-c1ccc(N)c(OC)c1 CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: CHEBI 82321 CH$LINK: KEGG C19231 CH$LINK: PUBCHEM CID:8411 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8104
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.299 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 119.1068 MS$FOCUSED_ION: PRECURSOR_M/Z 245.1285 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-001i-0090000000-5b4535b5a240a6244a71 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 181.0765 C12H9N2+ 1 181.076 2.87 182.0845 C12H10N2+ 1 182.0838 3.75 198.0795 C12H10N2O+ 1 198.0788 3.54 201.1026 C12H13N2O+ 1 201.1022 1.98 202.1061 C7H14N4O3+ 1 202.106 0.5 213.1029 C13H13N2O+ 1 213.1022 3.11 214.1108 C13H14N2O+ 1 214.1101 3.51 217.098 C12H13N2O2+ 1 217.0972 3.81 229.098 C13H13N2O2+ 1 229.0972 3.89 230.1059 C13H14N2O2+ 1 230.105 3.92 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 181.0765 4056.8 5 182.0845 4790 6 198.0795 2761.9 4 201.1026 1610.5 2 202.1061 11036 16 213.1029 172117.5 249 214.1108 25323.1 36 217.098 6138.4 8 229.098 4907.3 7 230.1059 687884.9 999 //