ACCESSION: MSBNK-Athens_Univ-AU243404
RECORD_TITLE: 3,3`-Dimethylbenzidine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.637 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$FOCUSED_ION: BASE_PEAK 213.1378
MS$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$SPLASH: splash10-001i-0900000000-20bd07b8030146a2a52f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0796 C8H10N+ 1 120.0808 -9.6
  128.0609 C10H8+ 1 128.0621 -8.86
  130.0643 C9H8N+ 1 130.0651 -6
  131.0712 C9H9N+ 1 131.073 -13.1
  139.0534 C11H7+ 1 139.0542 -5.98
  141.0687 C11H9+ 1 141.0699 -8.37
  143.0717 C10H9N+ 1 143.073 -8.64
  144.0794 C10H10N+ 1 144.0808 -9.51
  151.0526 C12H7+ 1 151.0542 -10.98
  152.0607 C12H8+ 1 152.0621 -8.7
  153.0684 C12H9+ 1 153.0699 -9.35
  154.0671 C11H8N+ 1 154.0651 13.07
  155.0589 C10H7N2+ 1 155.0604 -9.42
  155.0707 C11H9N+ 1 155.073 -14.3
  156.0797 C11H10N+ 1 156.0808 -6.8
  157.087 C11H11N+ 1 157.0886 -10.24
  163.053 C13H7+ 1 163.0542 -7.73
  164.0603 C13H8+ 1 164.0621 -10.94
  165.0685 C13H9+ 1 165.0699 -8.04
  166.0706 C12[13]CH9+ 1 166.0738 -19.33
  167.072 C12H9N+ 1 167.073 -5.43
  167.0833 C13H11+ 1 167.0855 -13.54
  168.0791 C12H10N+ 1 168.0808 -9.98
  169.0873 C12H11N+ 1 169.0886 -7.9
  170.0948 C12H12N+ 1 170.0964 -9.68
  171.0996 C11[13]CH12N+ 1 171.1003 -4.34
  176.0608 C14H8+ 1 176.0621 -7.04
  177.068 C14H9+ 1 177.0699 -10.57
  178.0764 C14H10+ 1 178.0777 -7.16
  179.0826 C14H11+ 1 179.0855 -16.28
  180.08 C13H10N+ 1 180.0808 -4.57
  181.0866 C13H11N+ 1 181.0886 -11.31
  182.0883 C12[13]CH11N+ 1 182.0925 -23.17
  183.0905 C12H11N2+ 1 183.0917 -6.38
  184.1111 C13H14N+ 1 184.1121 -5.49
  193.0873 C14H11N+ 1 193.0886 -6.62
  194.0955 C14H12N+ 1 194.0964 -4.92
  195.0913 C13H11N2+ 1 195.0917 -1.93
  196.0988 C13H12N2+ 1 196.0995 -3.71
  197.1063 C13H13N2+ 1 197.1073 -5.33
  198.1135 C13H14N2+ 1 198.1151 -8.24
  199.1169 C12[13]CH14N2+ 1 199.1191 -10.91
  210.1131 C14H14N2+ 1 210.1151 -9.65
  211.1223 C14H15N2+ 1 211.123 -3.21
  212.129 C14H16N2+ 1 212.1308 -8.27
  213.1331 C13[13]CH16N2+ 1 213.1347 -7.46
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  120.0796 4336 7
  128.0609 5304 9
  130.0643 9860 17
  131.0712 4348 7
  139.0534 3088 5
  141.0687 4288 7
  143.0717 5744 9
  144.0794 7428 12
  151.0526 3044 5
  152.0607 37980 65
  153.0684 35232 60
  154.0671 7784 13
  155.0589 3304 5
  155.0707 3828 6
  156.0797 13388 23
  157.087 5492 9
  163.053 9452 16
  164.0603 10864 18
  165.0685 38516 66
  166.0706 6292 10
  167.072 10300 17
  167.0833 5708 9
  168.0791 16172 27
  169.0873 27252 47
  170.0948 23768 41
  171.0996 4076 7
  176.0608 5760 9
  177.068 6920 11
  178.0764 41924 72
  179.0826 16420 28
  180.08 578580 999
  181.0866 201468 347
  182.0883 33200 57
  183.0905 9972 17
  184.1111 14716 25
  193.0873 9096 15
  194.0955 36476 62
  195.0913 59476 102
  196.0988 80016 138
  197.1063 76612 132
  198.1135 46296 79
  199.1169 7196 12
  210.1131 4092 7
  211.1223 85800 148
  212.129 54448 94
  213.1331 9200 15
//