ACCESSION: MSBNK-Athens_Univ-AU243406
RECORD_TITLE: 3,3`-Dimethylbenzidine; LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.7 eV; R=35000; [M+H]+
DATE: 2019.04.08
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$EXACT_MASS: 212.13134851
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.5-27.7 eV
AC$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 5.631 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$FOCUSED_ION: BASE_PEAK 213.138
MS$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$SPLASH: splash10-03di-0590000000-421e9fcc2039af6e64c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0662 C7H8N+ 1 106.0651 9.83
  107.0742 C7H9N+ 1 107.073 11.67
  165.0687 C13H9+ 1 165.0699 -7.07
  170.096 C12H12N+ 1 170.0964 -2.29
  178.077 C14H10+ 1 178.0777 -4.12
  179.0849 C14H11+ 1 179.0855 -3.51
  180.0808 C13H10N+ 1 180.0808 0.09
  181.0882 C13H11N+ 1 181.0886 -2.33
  182.0915 C12[13]CH11N+ 1 182.0925 -5.29
  183.0912 C12H11N2+ 1 183.0917 -2.8
  194.0958 C14H12N+ 1 194.0964 -3.03
  195.103 C14H13N+ 1 195.1043 -6.59
  196.1116 C14H14N+ 1 196.1121 -2.2
  197.1114 C13[13]CH14N+ 1 197.116 -23.24
  198.1151 C13H14N2+ 1 198.1151 -0.23
  199.1182 C12[13]CH14N2+ 1 199.1191 -4.5
  211.1232 C14H15N2+ 1 211.123 0.95
  212.1305 C14H16N2+ 1 212.1308 -1.2
  213.1375 C14H17N2+ 1 213.1386 -5.23
  214.1417 C13[13]CH17N2+ 1 214.1425 -3.73
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  106.0662 3848 7
  107.0742 4084 8
  165.0687 2844 5
  170.096 2948 5
  178.077 4480 9
  179.0849 8164 16
  180.0808 49928 100
  181.0882 122564 247
  182.0915 15652 31
  183.0912 2708 5
  194.0958 7304 14
  195.103 6980 14
  196.1116 169060 340
  197.1114 30340 61
  198.1151 125988 254
  199.1182 14744 29
  211.1232 57768 116
  212.1305 495428 999
  213.1375 324472 654
  214.1417 33368 67
//