ACCESSION: MSBNK-LCSB-LU055804
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QFT; MS2; CE: 60; 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 4493
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4488
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 14304463.625
MS$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$SPLASH: splash10-000i-0950000000-58715fcb42cb1ef620ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.37
80.0494 C5H6N+ 1 80.0495 -0.59
97.0078 C8H+ 1 97.0073 5.31
108.0444 C6H6NO+ 1 108.0444 -0.01
115.0543 C9H7+ 1 115.0542 0.45
123.0676 C7H9NO+ 1 123.0679 -1.82
130.0653 C9H8N+ 1 130.0651 1.07
131.0729 C9H9N+ 1 131.073 -0.66
139.0544 C11H7+ 1 139.0542 1.59
141.07 C11H9+ 1 141.0699 1.06
143.0729 C10H9N+ 1 143.073 -0.39
144.0809 C10H10N+ 1 144.0808 1.11
146.0601 C9H8NO+ 1 146.06 0.36
147.0678 C9H9NO+ 1 147.0679 -0.14
153.0575 C11H7N+ 1 153.0573 1.01
154.065 C11H8N+ 1 154.0651 -0.66
155.0604 C10H7N2+ 1 155.0604 -0.13
155.0732 C11H9N+ 1 155.073 1.63
158.0839 C10H10N2+ 1 158.0838 0.33
162.0915 C10H12NO+ 1 162.0913 0.9
166.0652 C12H8N+ 1 166.0651 0.34
167.0733 C12H9N+ 1 167.073 2.09
168.0809 C12H10N+ 1 168.0808 0.92
169.0759 C11H9N2+ 1 169.076 -0.5
170.0838 C11H10N2+ 1 170.0838 -0.3
171.0679 C11H9NO+ 1 171.0679 -0.07
171.0916 C11H11N2+ 1 171.0917 -0.28
181.0522 C12H7NO+ 1 181.0522 -0.26
181.076 C12H9N2+ 1 181.076 -0.12
182.0598 C12H8NO+ 1 182.06 -1.33
182.0839 C12H10N2+ 1 182.0838 0.4
183.0679 C12H9NO+ 1 183.0679 0.2
183.0918 C12H11N2+ 1 183.0917 0.83
184.0759 C12H10NO+ 1 184.0757 1.13
185.071 C11H9N2O+ 1 185.0709 0.17
185.0812 C12H11NO+ 1 185.0835 -12.71
186.0789 C11H10N2O+ 1 186.0788 0.92
186.0915 C12H12NO+ 1 186.0913 0.66
186.106 C13H14O+ 1 186.1039 11.31
187.0864 C11H11N2O+ 1 187.0866 -1.1
196.0757 C13H10NO+ 1 196.0757 0.14
197.071 C12H9N2O+ 1 197.0709 0.33
197.0834 C13H11NO+ 1 197.0835 -0.69
198.0788 C12H10N2O+ 1 198.0788 0.04
199.0866 C12H11N2O+ 1 199.0866 -0.01
201.1022 C12H13N2O+ 1 201.1022 0.04
212.0947 C13H12N2O+ 1 212.0944 1.39
213.066 C12H9N2O2+ 1 213.0659 0.67
213.1022 C13H13N2O+ 1 213.1022 -0.02
214.11 C13H14N2O+ 1 214.1101 -0.2
215.0815 C12H11N2O2+ 1 215.0815 -0.14
228.0896 C13H12N2O2+ 1 228.0893 1.14
229.0978 C13H13N2O2+ 1 229.0972 3.03
230.1049 C13H14N2O2+ 1 230.105 -0.27
244.1207 C14H16N2O2+ 1 244.1206 0.32
245.128 C14H17N2O2+ 1 245.1285 -1.9
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
52.0182 4547.6 1
80.0494 3420.2 1
97.0078 2782.8 1
108.0444 5037.8 1
115.0543 3615.6 1
123.0676 13387.2 4
130.0653 23050.7 8
131.0729 7854.3 2
139.0544 4588.3 1
141.07 3581.7 1
143.0729 39866.6 14
144.0809 2937.1 1
146.0601 5272.4 1
147.0678 10021.7 3
153.0575 21339.6 7
154.065 60224.1 22
155.0604 5362.2 1
155.0732 6662.7 2
158.0839 11432.1 4
162.0915 22842.6 8
166.0652 11668.5 4
167.0733 11853.1 4
168.0809 6626.7 2
169.0759 63164.7 23
170.0838 683018.6 254
171.0679 24707.9 9
171.0916 57738.1 21
181.0522 7891.3 2
181.076 82182 30
182.0598 10965.6 4
182.0839 173454.5 64
183.0679 19238.1 7
183.0918 6387.6 2
184.0759 4335.2 1
185.071 43416.4 16
185.0812 3120.4 1
186.0789 43219.7 16
186.0915 35926.8 13
186.106 3666.3 1
187.0864 2679596.8 999
196.0757 15476.1 5
197.071 32187.7 12
197.0834 7014 2
198.0788 1232008.4 459
199.0866 92099.3 34
201.1022 138580.5 51
212.0947 7081.4 2
213.066 37236.3 13
213.1022 479993.2 178
214.11 39380.7 14
215.0815 1250064 466
228.0896 9165.6 3
229.0978 13322.4 4
230.1049 1131490.2 421
244.1207 8762.1 3
245.128 14197.5 5
//
