ACCESSION: MSBNK-Athens_Univ-AU242405
RECORD_TITLE: 3,3`-Dichlorobenzidine; 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 2424
CH$NAME: 3,3`-Dichlorobenzidine
CH$NAME: 4-(4-amino-3-chlorophenyl)-2-chloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H10Cl2N2
CH$EXACT_MASS: 252.0221037
CH$SMILES: NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1
CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2
CH$LINK: CAS
91-94-1
CH$LINK: CHEBI
82315
CH$LINK: KEGG
C19225
CH$LINK: PUBCHEM
CID:7070
CH$LINK: INCHIKEY
HUWXDEQWWKGHRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6803
CH$LINK: COMPTOX
DTXSID6020432
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 8.876 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$FOCUSED_ION: BASE_PEAK 244.19
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0294
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: splash10-0f89-0920000000-467bfc7fdae931258e8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.39
125.0378 C10H5+ 1 125.0386 -6.6
126.0456 C10H6+ 1 126.0464 -6.41
127.0171 C6H6ClN+ 1 127.0183 -9.8
127.0529 C10H7+ 1 127.0542 -10.67
128.0481 C9H6N+ 1 128.0495 -10.54
128.0606 C10H8+ 1 128.0621 -10.95
129.0149 C6H6[37]ClN+ 1 129.0159 -7.61
129.0564 C9H7N+ 1 129.0573 -6.6
130.0638 C9H8N+ 1 130.0651 -10.06
131.0703 C9H9N+ 1 131.073 -19.99
137.0369 C11H5+ 1 137.0386 -11.98
138.0455 C11H6+ 1 138.0464 -6.87
139.0528 C11H7+ 1 139.0542 -10.57
140.0474 C10H6N+ 1 140.0495 -15.05
141.0557 C10H7N+ 1 141.0573 -11.45
143.0694 C10H9N+ 1 143.073 -24.7
146.0592 C6H11ClN2+ 1 146.0605 -9.17
151.0163 C8H6ClN+ 1 151.0183 -13.39
152.0468 C11H6N+ 1 152.0495 -17.34
153.0151 C8H6[37]ClN+ 1 153.0159 -5.27
153.0561 C11H7N+ 1 153.0573 -7.57
154.0638 C11H8N+ 1 154.0651 -8.68
156.0788 C11H10N+ 1 156.0808 -12.4
157.0779 C10H9N2+ 1 157.076 11.94
162.0208 C11H2N2+ 2 162.0212 -2.6
164.0248 C9H7ClN+ 1 164.0262 -8.05
164.0483 C12H6N+ 1 164.0495 -7.14
165.0285 C8[13]CH7ClN+ 1 165.0301 -9.47
165.0557 C12H7N+ 1 165.0573 -9.72
166.0209 C9H7[37]ClN+ 1 166.0238 -17.12
166.063 C12H8N+ 1 166.0651 -12.81
168.0684 C11H8N2+ 1 168.0682 1.45
170.0601 C8H11ClN2+ 1 170.0605 -2.23
172.0067 C11H5Cl+ 2 172.0074 -4.21
173.0127 C12HN2+ 2 173.0134 -4.4
179.0585 C12H7N2+ 1 179.0604 -10.65
180.0659 C12H8N2+ 1 180.0682 -12.93
181.0745 C12H9N2+ 1 181.076 -8.52
182.0819 C12H10N2+ 1 182.0838 -10.53
183.0841 C11[13]CH10N2+ 1 183.0878 -19.9
188.0252 C11H7ClN+ 1 188.0262 -5.27
189.0299 C11H8ClN+ 1 189.034 -21.43
190.0219 C11H7[37]ClN+ 1 190.0238 -9.87
190.0403 C11H9ClN+ 1 190.0418 -8.02
191.0271 C11H8[37]ClN+ 1 191.0316 -23.52
191.0431 C10[13]CH9ClN+ 1 191.0457 -13.86
192.0371 C11H9[37]ClN+ 1 192.0394 -12.06
197.9874 C9H6Cl2N+ 1 197.9872 0.96
199.983 C9H6Cl[37]ClN+ 1 199.9848 -8.97
200.0257 C12H7ClN+ 1 200.0262 -2.34
201.0322 C12H8ClN+ 1 201.034 -8.75
202.0359 C11[13]CH8ClN+ 1 202.0379 -9.61
203.0314 C12H8[37]ClN+ 1 203.0316 -1.06
215.0362 C12H8ClN2+ 1 215.0371 -4
216.0429 C12H9ClN2+ 1 216.0449 -9.04
217.0341 C12H8[37]ClN2+ 1 217.0347 -2.67
217.0499 C12H10ClN2+ 1 217.0527 -12.93
218.0411 C12H9[37]ClN2+ 1 218.0425 -6.49
218.0584 C12H11ClN2+ 1 218.0605 -9.64
219.0507 C12H10[37]ClN2+ 1 219.0503 1.97
220.0565 C12H11[37]ClN2+ 1 220.0581 -7.36
224.0019 C11H8Cl2N+ 1 224.0028 -4.11
225.0048 C10[13]CH8Cl2N+ 1 225.0067 -8.54
225.9988 C11H8Cl[37]ClN+ 1 226.0004 -7.05
251.0124 C12H9Cl2N2+ 1 251.0137 -5.14
252.0224 C12H10Cl2N2+ 1 252.0216 3.35
253.0236 C11[13]CH10Cl2N2+ 1 253.0255 -7.15
254.0184 C12H10Cl[37]ClN2+ 1 254.0192 -2.98
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
115.0536 380 10
125.0378 512 13
126.0456 1680 45
127.0171 1264 34
127.0529 3596 97
128.0481 1280 34
128.0606 1052 28
129.0149 360 9
129.0564 692 18
130.0638 3656 99
131.0703 692 18
137.0369 324 8
138.0455 452 12
139.0528 664 18
140.0474 916 24
141.0557 720 19
143.0694 320 8
146.0592 416 11
151.0163 1228 33
152.0468 940 25
153.0151 476 12
153.0561 3344 90
154.0638 36732 999
156.0788 1212 32
157.0779 316 8
162.0208 432 11
164.0248 4440 120
164.0483 1984 53
165.0285 396 10
165.0557 2368 64
166.0209 1964 53
166.063 1544 41
168.0684 328 8
170.0601 788 21
172.0067 308 8
173.0127 1260 34
179.0585 2856 77
180.0659 2268 61
181.0745 20336 553
182.0819 18140 493
183.0841 2108 57
188.0252 2540 69
189.0299 1756 47
190.0219 1032 28
190.0403 6312 171
191.0271 668 18
191.0431 1148 31
192.0371 2388 64
197.9874 692 18
199.983 544 14
200.0257 760 20
201.0322 1948 52
202.0359 428 11
203.0314 416 11
215.0362 7436 202
216.0429 4968 135
217.0341 2188 59
217.0499 2072 56
218.0411 1144 31
218.0584 1052 28
219.0507 372 10
220.0565 508 13
224.0019 2952 80
225.0048 416 11
225.9988 1940 52
251.0124 360 9
252.0224 2868 78
253.0236 592 16
254.0184 1748 47
//
