ACCESSION: MSBNK-LCSB-LU087503
RECORD_TITLE: 3,3`,5,5`-Tetramethylbenzidine; LC-ESI-QFT; MS2; CE: 45; 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 7048
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7044
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 39571679.28125
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$SPLASH: splash10-05i0-0090000000-c96c49447c279c04d1bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0808 C8H10N+ 1 120.0808 0.24
  121.0886 C8H11N+ 1 121.0886 0.09
  134.0966 C9H12N+ 1 134.0964 1.35
  158.0969 C11H12N+ 1 158.0964 3.11
  159.1048 C11H13N+ 1 159.1043 3.4
  192.0935 C15H12+ 1 192.0934 0.62
  194.0966 C14H12N+ 1 194.0964 0.83
  195.1047 C14H13N+ 1 195.1043 2.34
  207.1169 C16H15+ 1 207.1168 0.56
  208.1123 C15H14N+ 1 208.1121 0.96
  209.12 C15H15N+ 1 209.1199 0.4
  210.1129 C14H14N2+ 1 210.1151 -10.82
  224.1434 C16H18N+ 1 224.1434 0.15
  225.1492 C16H19N+ 1 225.1512 -8.84
  226.1469 C15H18N2+ 1 226.1464 2.1
  239.1542 C16H19N2+ 1 239.1543 -0.31
  240.1615 C16H20N2+ 1 240.1621 -2.58
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  120.0808 35194.6 75
  121.0886 23218 49
  134.0966 6228.8 13
  158.0969 2993.8 6
  159.1048 2536.5 5
  192.0935 6052.2 12
  194.0966 32711.5 70
  195.1047 2534.4 5
  207.1169 8454.8 18
  208.1123 7405.4 15
  209.12 301451.6 646
  210.1129 2153.2 4
  224.1434 465740.4 999
  225.1492 6664.7 14
  226.1469 360632 773
  239.1542 3082.5 6
  240.1615 53463.1 114
//