ACCESSION: MSBNK-LCSB-LU055803
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QFT; MS2; CE: 45; 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 4496
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4493
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16535485.875
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$SPLASH: splash10-001i-0190000000-7604d5c5d740aa111379
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0679 C7H9NO+ 1 123.0679 0.53
  130.0653 C9H8N+ 1 130.0651 1.3
  154.0648 C11H8N+ 1 154.0651 -2.35
  162.0912 C10H12NO+ 1 162.0913 -0.79
  166.0652 C12H8N+ 1 166.0651 0.43
  168.0812 C12H10N+ 1 168.0808 2.46
  169.0761 C11H9N2+ 1 169.076 0.22
  170.0838 C11H10N2+ 1 170.0838 -0.03
  171.0916 C11H11N2+ 1 171.0917 -0.73
  181.0761 C12H9N2+ 1 181.076 0.3
  182.084 C12H10N2+ 1 182.0838 0.74
  183.0677 C12H9NO+ 1 183.0679 -0.8
  183.0922 C12H11N2+ 1 183.0917 2.67
  185.0713 C11H9N2O+ 1 185.0709 2.06
  186.0913 C12H12NO+ 1 186.0913 -0.32
  186.1064 C13H14O+ 1 186.1039 13.44
  187.0867 C11H11N2O+ 1 187.0866 0.37
  196.0757 C13H10NO+ 1 196.0757 0.21
  197.0706 C12H9N2O+ 1 197.0709 -1.92
  197.0835 C13H11NO+ 1 197.0835 0.08
  198.0788 C12H10N2O+ 1 198.0788 0.35
  199.0868 C12H11N2O+ 1 199.0866 0.99
  200.0944 C12H12N2O+ 1 200.0944 0.01
  201.1022 C12H13N2O+ 1 201.1022 0.04
  213.1023 C13H13N2O+ 1 213.1022 0.06
  214.1101 C13H14N2O+ 1 214.1101 0.01
  215.0815 C12H11N2O2+ 1 215.0815 -0.06
  228.0895 C13H12N2O2+ 1 228.0893 0.61
  229.0975 C13H13N2O2+ 1 229.0972 1.63
  230.1046 C13H14N2O2+ 1 230.105 -1.47
  244.1208 C14H16N2O2+ 1 244.1206 0.5
  245.128 C14H17N2O2+ 1 245.1285 -1.72
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  123.0679 12087.1 3
  130.0653 5239.3 1
  154.0648 11655.2 3
  162.0912 12638.7 3
  166.0652 7644.3 2
  168.0812 3853.6 1
  169.0761 4963 1
  170.0838 56874.6 15
  171.0916 7982.7 2
  181.0761 45052.5 11
  182.084 59915.5 15
  183.0677 5023.1 1
  183.0922 5232.8 1
  185.0713 4532.4 1
  186.0913 21385.4 5
  186.1064 3977.6 1
  187.0867 385661.9 102
  196.0757 11799.7 3
  197.0706 3804.4 1
  197.0835 3800.8 1
  198.0788 617770.7 163
  199.0868 50332.7 13
  200.0944 5875.4 1
  201.1022 92824.2 24
  213.1023 1355751.5 359
  214.1101 123603.8 32
  215.0815 836607.1 221
  228.0895 122767.2 32
  229.0975 25001 6
  230.1046 3769001.5 999
  244.1208 24724.2 6
  245.128 522859.4 138
//