ACCESSION: MSBNK-LCSB-LU055802
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 558
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4505
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4500
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3,3'-Dimethoxybenzidine
CH$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: COC1=CC(=CC=C1N)C1=CC(OC)=C(N)C=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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.573 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 245.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12870092.25
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 2.99.2

PK$SPLASH: splash10-000t-0090000000-e3d78fed92393a471d5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  181.076 C12H9N2+ 1 181.076 0.05
  182.0836 C12H10N2+ 1 182.0838 -1.11
  187.0861 C11H11N2O+ 1 187.0866 -2.65
  198.0788 C12H10N2O+ 1 198.0788 0.35
  199.0871 C12H11N2O+ 1 199.0866 2.52
  201.1022 C12H13N2O+ 1 201.1022 -0.19
  213.1023 C13H13N2O+ 1 213.1022 0.06
  214.1101 C13H14N2O+ 1 214.1101 -0.06
  215.0813 C12H11N2O2+ 1 215.0815 -0.92
  228.0894 C13H12N2O2+ 1 228.0893 0.41
  229.0977 C13H13N2O2+ 1 229.0972 2.23
  230.1046 C13H14N2O2+ 1 230.105 -1.47
  244.1211 C14H16N2O2+ 1 244.1206 2
  245.1277 C14H17N2O2+ 1 245.1285 -3.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  181.076 10809.8 2
  182.0836 13124.6 2
  187.0861 14482.2 2
  198.0788 44104.1 8
  199.0871 5161.1 1
  201.1022 12182 2
  213.1023 686376 135
  214.1101 97517.7 19
  215.0813 45208.6 8
  228.0894 242317.9 47
  229.0977 17836.3 3
  230.1046 2814090.5 556
  244.1211 12190.4 2
  245.1277 5049540.5 999
//