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
//