MassBank Record: UF414003



 o-Dianisidine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF414003
RECORD_TITLE: o-Dianisidine; LC-ESI-ITFT; MS2; CE: 35; 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
PUBLICATION: 
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$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$SPLASH: splash10-00z0000000-bd5692ff79c42505a4eb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 181.0764 C12H9N2+ 1 181.076 1.94 182.0845 C12H10N2+ 1 182.0838 3.5 201.1029 C12H13N2O+ 1 201.1022 3.5 202.1062 C7H14N4O3+ 1 202.106 0.72 213.1029 C13H13N2O+ 1 213.1022 2.97 214.1107 C13H14N2O+ 1 214.1101 3.15 217.0977 C12H13N2O2+ 1 217.0972 2.47 229.0979 C13H13N2O2+ 1 229.0972 3.15 230.1058 C13H14N2O2+ 1 230.105 3.65 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 181.0764 2982 4 182.0845 2657.6 4 201.1029 2182 3 202.1062 11097.4 17 213.1029 155757.2 251 214.1107 23205.6 37 217.0977 5370.3 8 229.0979 6622.1 10 230.1058 618558 999 //