ACCESSION: MSBNK-LCSB-LU055805
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 4566
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4562
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 1314271.8125
MS$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$SPLASH: splash10-000i-0900000000-802746692b3ccf456f92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0078 C8H+ 1 97.0073 5.46
105.0702 C8H9+ 1 105.0699 3.04
115.0543 C9H7+ 1 115.0542 0.98
130.0653 C9H8N+ 1 130.0651 1.42
143.0731 C10H9N+ 1 143.073 1.1
153.0574 C11H7N+ 1 153.0573 0.51
154.0649 C11H8N+ 1 154.0651 -1.16
155.0733 C11H9N+ 1 155.073 2.02
158.0839 C10H10N2+ 1 158.0838 0.42
166.0664 C12H8N+ 1 166.0651 7.51
169.0761 C11H9N2+ 1 169.076 0.31
170.084 C11H10N2+ 1 170.0838 0.69
171.0684 C11H9NO+ 1 171.0679 2.88
171.0919 C11H11N2+ 1 171.0917 1.59
181.0765 C12H9N2+ 1 181.076 2.83
182.0842 C12H10N2+ 1 182.0838 1.66
185.0715 C11H9N2O+ 1 185.0709 2.81
186.079 C11H10N2O+ 1 186.0788 1.5
186.0915 C12H12NO+ 1 186.0913 0.99
187.0869 C11H11N2O+ 1 187.0866 1.59
197.0716 C12H9N2O+ 1 197.0709 3.19
198.079 C12H10N2O+ 1 198.0788 1.04
199.087 C12H11N2O+ 1 199.0866 2.29
201.1024 C12H13N2O+ 1 201.1022 0.65
213.0664 C12H9N2O2+ 1 213.0659 2.53
213.1028 C13H13N2O+ 1 213.1022 2.78
215.0817 C12H11N2O2+ 1 215.0815 0.72
230.1051 C13H14N2O2+ 1 230.105 0.52
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
97.0078 7018.6 23
105.0702 1720.5 5
115.0543 3084.4 10
130.0653 3446.8 11
143.0731 21523.2 71
153.0574 5867.4 19
154.0649 12721.8 42
155.0733 2382.8 7
158.0839 9177.7 30
166.0664 1808.6 6
169.0761 17652 58
170.084 85307.5 284
171.0684 5447.5 18
171.0919 7059 23
181.0765 5232.9 17
182.0842 13779.8 46
185.0715 3610.8 12
186.079 8884.4 29
186.0915 1918.2 6
187.0869 299108.7 999
197.0716 6173.6 20
198.079 40767.5 136
199.087 3767.8 12
201.1024 7753.2 25
213.0664 2721.5 9
213.1028 2722.4 9
215.0817 27078.8 90
230.1051 9154.6 30
//
