ACCESSION: MSBNK-Athens_Univ-AU243402
RECORD_TITLE: 3,3`-Dimethylbenzidine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2434

CH$NAME: 3,3`-Dimethylbenzidine
CH$NAME: 4-(4-amino-3-methylphenyl)-2-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆N₂
CH$EXACT_MASS: 212.1313485
CH$SMILES: CC1=CC(=CC=C1N)C1=CC=C(N)C(C)=C1
CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3
CH$LINK: CAS 119-93-7
CH$LINK: CHEBI 34320
CH$LINK: KEGG C14443
CH$LINK: PUBCHEM CID:8413
CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8106
CH$LINK: COMPTOX DTXSID5024059

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.656 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 213.1377
MS$FOCUSED_ION: PRECURSOR_M/Z 213.1386
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0390000000-2aebc4dfed36d6dfd64c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  179.0837 C14H11+ 1 179.0855 -10.14
  180.0796 C13H10N+ 1 180.0808 -6.31
  181.0874 C13H11N+ 1 181.0886 -6.37
  182.0905 C12[13]CH11N+ 1 182.0925 -11.04
  194.0955 C14H12N+ 1 194.0964 -4.8
  195.1025 C14H13N+ 1 195.1043 -8.84
  196.1111 C14H14N+ 1 196.1121 -4.9
  197.113 C13[13]CH14N+ 1 197.116 -15.2
  198.1142 C13H14N2+ 1 198.1151 -4.8
  199.1172 C12[13]CH14N2+ 1 199.1191 -9.26
  211.1221 C14H15N2+ 1 211.123 -4.14
  212.1301 C14H16N2+ 1 212.1308 -3.16
  213.137 C14H17N2+ 1 213.1386 -7.64
  214.1406 C13[13]CH17N2+ 1 214.1425 -8.79
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  179.0837 5892 6
  180.0796 27292 30
  181.0874 79132 87
  182.0905 11984 13
  194.0955 4820 5
  195.1025 4932 5
  196.1111 214504 237
  197.113 35280 39
  198.1142 142460 157
  199.1172 18500 20
  211.1221 42236 46
  212.1301 902692 999
  213.137 502360 555
  214.1406 56328 62
//