ACCESSION: MSBNK-Athens_Univ-AU243403
RECORD_TITLE: 3,3`-Dimethylbenzidine; LC-ESI-QTOF; MS2; CE: 30 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$NAME: 3,3`-Dimethylbenzidine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.671 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$FOCUSED_ION: BASE_PEAK 225.1127
MS$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$SPLASH: splash10-03ea-0950000000-4d58afdc56887db2dad6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0798 C8H10N+ 1 120.0808 -7.99
  130.064 C9H8N+ 1 130.0651 -8.7
  131.072 C9H9N+ 1 131.073 -7.42
  132.0779 C9H10N+ 1 132.0808 -21.47
  141.0684 C11H9+ 1 141.0699 -10.2
  143.0714 C10H9N+ 1 143.073 -10.88
  144.0802 C10H10N+ 1 144.0808 -3.85
  152.0604 C12H8+ 1 152.0621 -11.07
  153.0684 C12H9+ 1 153.0699 -9.64
  154.065 C11H8N+ 1 154.0651 -0.73
  154.0746 C12H10+ 1 154.0777 -20.42
  156.0794 C11H10N+ 1 156.0808 -8.67
  157.0865 C11H11N+ 1 157.0886 -13.35
  164.061 C13H8+ 1 164.0621 -6.51
  165.0685 C13H9+ 1 165.0699 -8.24
  166.0712 C12[13]CH9+ 1 166.0738 -15.38
  167.0711 C12H9N+ 1 167.073 -10.97
  167.0816 C13H11+ 1 167.0855 -23.27
  168.0791 C12H10N+ 1 168.0808 -10.07
  169.0867 C12H11N+ 1 169.0886 -11.46
  170.095 C12H12N+ 1 170.0964 -8.61
  171.1018 C12H13N+ 1 171.1043 -14.16
  177.069 C14H9+ 1 177.0699 -5.21
  178.0761 C14H10+ 1 178.0777 -9.04
  179.0835 C14H11+ 1 179.0855 -11.24
  180.0796 C13H10N+ 1 180.0808 -6.63
  181.0871 C13H11N+ 1 181.0886 -8.33
  182.09 C12[13]CH11N+ 1 182.0925 -13.54
  183.0901 C12H11N2+ 1 183.0917 -8.59
  184.1102 C13H14N+ 1 184.1121 -10.24
  185.1167 C13H15N+ 1 185.1199 -17.53
  193.0872 C14H11N+ 1 193.0886 -7.34
  194.0952 C14H12N+ 1 194.0964 -6.09
  195.0921 C13H11N2+ 1 195.0917 2.19
  195.1007 C14H13N+ 1 195.1043 -18.27
  196.1101 C14H14N+ 1 196.1121 -9.98
  197.107 C13H13N2+ 1 197.1073 -1.49
  198.1138 C13H14N2+ 1 198.1151 -6.79
  199.1171 C12[13]CH14N2+ 1 199.1191 -9.7
  210.1142 C14H14N2+ 1 210.1151 -4.32
  211.122 C14H15N2+ 1 211.123 -4.72
  212.1297 C14H16N2+ 1 212.1308 -5.05
  213.134 C13[13]CH16N2+ 1 213.1347 -3.32
  214.1384 C12[13]C2H16N2+ 1 214.1381 1.65
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  120.0798 3176 10
  130.064 2404 8
  131.072 1976 6
  132.0779 1620 5
  141.0684 1492 5
  143.0714 1636 5
  144.0802 3156 10
  152.0604 6332 21
  153.0684 5760 19
  154.065 2140 7
  154.0746 2360 7
  156.0794 4024 13
  157.0865 3968 13
  164.061 2488 8
  165.0685 9264 31
  166.0712 1848 6
  167.0711 3268 10
  167.0816 1724 5
  168.0791 4884 16
  169.0867 6540 21
  170.095 9396 31
  171.1018 2808 9
  177.069 1548 5
  178.0761 13572 45
  179.0835 12224 41
  180.0796 152232 510
  181.0871 178180 597
  182.09 27184 91
  183.0901 6644 22
  184.1102 7108 23
  185.1167 2336 7
  193.0872 1600 5
  194.0952 20308 68
  195.0921 12864 43
  195.1007 15820 53
  196.1101 112420 377
  197.107 59832 200
  198.1138 108624 364
  199.1171 13968 46
  210.1142 2432 8
  211.122 116124 389
  212.1297 297712 999
  213.134 47416 159
  214.1384 4848 16
//