ACCESSION: MSBNK-LCSB-LU087504
RECORD_TITLE: 3,3`,5,5`-Tetramethylbenzidine; 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 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 7044
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7042
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 17424747.9375
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$SPLASH: splash10-0a6r-0290000000-5b28957f75b96b2d343b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0808 C8H10N+ 1 120.0808 0.45
  121.0887 C8H11N+ 1 121.0886 1.11
  134.0966 C9H12N+ 1 134.0964 1.61
  170.0968 C12H12N+ 1 170.0964 2.2
  192.0934 C15H12+ 1 192.0934 0.39
  194.0966 C14H12N+ 1 194.0964 1.08
  207.1165 C16H15+ 1 207.1168 -1.41
  208.1124 C15H14N+ 1 208.1121 1.79
  209.1201 C15H15N+ 1 209.1199 0.79
  224.1435 C16H18N+ 1 224.1434 0.54
  225.1481 C16H19N+ 1 225.1512 -13.66
  226.1457 C15H18N2+ 1 226.1464 -3.17
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  120.0808 26896.2 57
  121.0887 18206.7 39
  134.0966 7546.5 16
  170.0968 2932.5 6
  192.0934 16316.9 35
  194.0966 216981.7 467
  207.1165 9271.9 19
  208.1124 62412.6 134
  209.1201 464008.8 999
  224.1435 212882.2 458
  225.1481 13966.7 30
  226.1457 318074.2 684
//