ACCESSION: MSBNK-Athens_Univ-AU243405
RECORD_TITLE: 3,3`-Dimethylbenzidine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.664 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$FOCUSED_ION: BASE_PEAK 225.1128
MS$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$SPLASH: splash10-001i-0900000000-189b28da7f655cc43767
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -5.01
  120.0794 C8H10N+ 1 120.0808 -11.18
  127.0531 C10H7+ 1 127.0542 -8.82
  128.0607 C10H8+ 1 128.0621 -10.25
  129.068 C10H9+ 1 129.0699 -14.75
  130.0643 C9H8N+ 1 130.0651 -6.71
  131.0706 C9H9N+ 1 131.073 -18.14
  139.0529 C11H7+ 1 139.0542 -9.26
  140.0486 C10H6N+ 1 140.0495 -6.49
  141.0685 C11H9+ 1 141.0699 -9.57
  143.0717 C10H9N+ 1 143.073 -8.89
  144.0795 C10H10N+ 1 144.0808 -8.76
  150.0451 C12H6+ 1 150.0464 -8.58
  151.0531 C12H7+ 1 151.0542 -7.42
  152.061 C12H8+ 1 152.0621 -6.85
  153.0681 C12H9+ 1 153.0699 -11.31
  154.0653 C11H8N+ 1 154.0651 1.06
  155.0601 C10H7N2+ 1 155.0604 -1.88
  155.0694 C11H9N+ 1 155.073 -22.59
  156.0796 C11H10N+ 1 156.0808 -7.48
  157.0856 C11H11N+ 1 157.0886 -19.32
  163.0529 C13H7+ 1 163.0542 -7.9
  164.0596 C13H8+ 1 164.0621 -15.13
  165.0686 C13H9+ 1 165.0699 -7.52
  166.0722 C12[13]CH9+ 1 166.0738 -9.76
  167.0716 C12H9N+ 1 167.073 -7.8
  168.0792 C12H10N+ 1 168.0808 -9.48
  169.0869 C12H11N+ 1 169.0886 -9.99
  170.094 C12H12N+ 1 170.0964 -13.99
  171.097 C11[13]CH12N+ 1 171.1003 -19.68
  176.0608 C14H8+ 1 176.0621 -6.93
  177.0677 C14H9+ 1 177.0699 -12.04
  178.0762 C14H10+ 1 178.0777 -8.67
  179.0718 C13H9N+ 1 179.073 -6.24
  180.0798 C13H10N+ 1 180.0808 -5.64
  181.0846 C12[13]CH10N+ 1 181.0847 -0.49
  182.0841 C12H10N2+ 1 182.0838 1.19
  183.0897 C12H11N2+ 1 183.0917 -10.59
  184.1102 C13H14N+ 1 184.1121 -10
  192.0794 C14H10N+ 1 192.0808 -7.03
  193.0871 C14H11N+ 1 193.0886 -7.52
  194.0951 C14H12N+ 1 194.0964 -7.04
  195.0908 C13H11N2+ 1 195.0917 -4.29
  196.0971 C13H12N2+ 1 196.0995 -12.15
  197.1049 C13H13N2+ 1 197.1073 -12.23
  198.1118 C13H14N2+ 1 198.1151 -16.99
  209.1061 C14H13N2+ 1 209.1073 -5.99
  211.1218 C14H15N2+ 1 211.123 -5.55
  212.128 C14H16N2+ 1 212.1308 -12.96
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  115.0537 5020 14
  120.0794 2912 8
  127.0531 3624 10
  128.0607 10108 28
  129.068 4288 12
  130.0643 13116 36
  131.0706 2948 8
  139.0529 7592 21
  140.0486 3596 10
  141.0685 7208 20
  143.0717 7188 20
  144.0795 6320 17
  150.0451 3336 9
  151.0531 7036 19
  152.061 81024 227
  153.0681 55164 155
  154.0653 13352 37
  155.0601 6960 19
  155.0694 4552 12
  156.0796 9948 27
  157.0856 3404 9
  163.0529 20284 57
  164.0596 7908 22
  165.0686 41888 117
  166.0722 8528 23
  167.0716 15660 44
  168.0792 27116 76
  169.0869 34832 98
  170.094 16412 46
  171.097 2340 6
  176.0608 9616 27
  177.0677 10268 28
  178.0762 23264 65
  179.0718 10876 30
  180.0798 355048 999
  181.0846 61804 173
  182.0841 17484 49
  183.0897 3992 11
  184.1102 4288 12
  192.0794 2448 6
  193.0871 10688 30
  194.0951 21760 61
  195.0908 73980 208
  196.0971 33424 94
  197.1049 17988 50
  198.1118 5208 14
  209.1061 3440 9
  211.1218 12724 35
  212.128 4300 12
//