ACCESSION: MSBNK-LCSB-LU087502
RECORD_TITLE: 3,3`,5,5`-Tetramethylbenzidine; 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 875
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7061
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7059
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 3,3',5,5'-Tetramethylbenzidine
CH$NAME: 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20N2
CH$EXACT_MASS: 240.1626
CH$SMILES: CC1=CC(=CC(C)=C1N)C1=CC(C)=C(N)C(C)=C1
CH$IUPAC: InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3
CH$LINK: CAS
54827-17-7
CH$LINK: PUBCHEM
CID:41206
CH$LINK: INCHIKEY
UAIUNKRWKOVEES-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
37605
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.421 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1699
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17861815
MS$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$SPLASH: splash10-0006-0090000000-9fe086f7e53db0afaeae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0809 C8H10N+ 1 120.0808 0.7
121.0887 C8H11N+ 1 121.0886 0.79
209.1197 C15H15N+ 1 209.1199 -0.89
224.1435 C16H18N+ 1 224.1434 0.47
226.147 C15H18N2+ 1 226.1464 2.23
240.1624 C16H20N2+ 1 240.1621 1.06
241.1664 C16H21N2+ 1 241.1699 -14.67
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
120.0809 9425 2
121.0887 8092.1 1
209.1197 28466.5 6
224.1435 106504.9 25
226.147 78929.6 19
240.1624 12555.6 3
241.1664 4115817 999
//
