ACCESSION: MSBNK-LCSB-LU087505
RECORD_TITLE: 3,3`,5,5`-Tetramethylbenzidine; LC-ESI-QFT; MS2; CE: 75; 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_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7009
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7004
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 13.490 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 25449234.46875
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$SPLASH: splash10-052f-0970000000-4efaab6aa3873dcea648
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.85
  94.0651 C6H8N+ 1 94.0651 -0.05
  95.0728 C6H9N+ 1 95.073 -1.8
  106.0651 C7H8N+ 1 106.0651 0.2
  118.0651 C8H8N+ 1 118.0651 -0.34
  120.0808 C8H10N+ 1 120.0808 0.05
  121.0886 C8H11N+ 1 121.0886 0.15
  133.0891 C9H11N+ 1 133.0886 3.98
  134.0965 C9H12N+ 1 134.0964 0.9
  144.0809 C10H10N+ 1 144.0808 0.58
  145.0887 C10H11N+ 1 145.0886 0.39
  146.0965 C10H12N+ 1 146.0964 0.19
  158.0972 C11H12N+ 1 158.0964 4.84
  159.1055 C11H13N+ 1 159.1043 7.62
  165.0699 C13H9+ 1 165.0699 -0.16
  170.0975 C12H12N+ 1 170.0964 6.05
  180.0808 C13H10N+ 1 180.0808 0.27
  181.0884 C13H11N+ 1 181.0886 -0.89
  182.097 C13H12N+ 1 182.0964 3.07
  191.0858 C15H11+ 1 191.0855 1.24
  192.0937 C15H12+ 1 192.0934 1.81
  193.0886 C14H11N+ 1 193.0886 0.18
  193.1009 C15H13+ 1 193.1012 -1.5
  194.0966 C14H12N+ 1 194.0964 0.67
  195.0915 C13H11N2+ 1 195.0917 -0.7
  207.1165 C16H15+ 1 207.1168 -1.58
  208.1123 C15H14N+ 1 208.1121 1.11
  209.1198 C15H15N+ 1 209.1199 -0.4
  222.1267 C16H16N+ 1 222.1277 -4.51
  224.1429 C16H18N+ 1 224.1434 -1.96
  226.1438 C15H18N2+ 1 226.1464 -11.66
  239.1526 C16H19N2+ 1 239.1543 -6.89
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  79.0541 15421.2 18
  94.0651 18986.1 22
  95.0728 4649.7 5
  106.0651 19439.8 23
  118.0651 8811.1 10
  120.0808 48454.4 58
  121.0886 34254.6 41
  133.0891 2875.6 3
  134.0965 23954.7 28
  144.0809 32760.4 39
  145.0887 6281.4 7
  146.0965 6239.7 7
  158.0972 10962.9 13
  159.1055 3047 3
  165.0699 11793 14
  170.0975 10029.6 12
  180.0808 16189.5 19
  181.0884 7246.5 8
  182.097 13912.4 16
  191.0858 28644.5 34
  192.0937 35881.2 43
  193.0886 63802.7 76
  193.1009 31890.3 38
  194.0966 829459.4 999
  195.0915 25845.7 31
  207.1165 5334.8 6
  208.1123 240904.7 290
  209.1198 440713.2 530
  222.1267 5695.7 6
  224.1429 77143.5 92
  226.1438 317223.8 382
  239.1526 4336.4 5
//