ACCESSION: MSBNK-Athens_Univ-AU243305
RECORD_TITLE: Benzidine; 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 2433
CH$NAME: Benzidine
CH$NAME: 4-(4-aminophenyl)aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N2
CH$EXACT_MASS: 184.1000484
CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2
CH$LINK: CAS
92-87-5
CH$LINK: CHEBI
80495
CH$LINK: PUBCHEM
CID:7111
CH$LINK: INCHIKEY
HFACYLZERDEVSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6844
CH$LINK: COMPTOX
DTXSID2020137
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.958 min
AC$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 199.0969
MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073
MS$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$SPLASH: splash10-014r-0900000000-cca48d842b0154c15619
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0388 C9H5+ 1 113.0386 1.64
114.0459 C9H6+ 1 114.0464 -4.5
115.0532 C9H7+ 1 115.0542 -8.96
116.0489 C8H6N+ 1 116.0495 -5.12
116.0567 C8[13]CH7+ 1 116.0581 -12.51
117.0567 C8H7N+ 1 117.0573 -5.02
118.0611 C7[13]CH7N+ 1 118.0612 -0.95
125.0376 C10H5+ 1 125.0386 -7.57
126.0448 C10H6+ 1 126.0464 -12.73
127.0403 C9H5N+ 1 127.0417 -10.45
127.0523 C10H7+ 1 127.0542 -15.03
128.05 C9H6N+ 1 128.0495 3.86
128.0606 C10H8+ 1 128.0621 -11.48
129.0679 C10H9+ 1 129.0699 -15.09
130.0638 C9H8N+ 1 130.0651 -10.35
131.0671 C8[13]CH8N+ 1 131.069 -14.68
132.0802 C9H10N+ 1 132.0808 -4.31
137.0378 C11H5+ 1 137.0386 -5.92
138.0449 C11H6+ 1 138.0464 -10.66
139.0527 C11H7+ 1 139.0542 -10.82
140.0487 C10H6N+ 1 140.0495 -5.57
141.0559 C10H7N+ 1 141.0573 -9.72
141.0673 C11H9+ 1 141.0699 -17.99
142.0632 C10H8N+ 1 142.0651 -13.81
143.0574 C9H7N2+ 1 143.0604 -20.82
143.0715 C10H9N+ 1 143.073 -10.24
144.0753 C9[13]CH9N+ 1 144.0769 -10.48
149.0376 C12H5+ 1 149.0386 -6.76
150.0451 C12H6+ 1 150.0464 -8.91
151.0511 C12H7+ 1 151.0542 -20.96
152.0604 C12H8+ 1 152.0621 -10.75
153.0567 C11H7N+ 1 153.0573 -3.76
154.0636 C11H8N+ 1 154.0651 -9.61
155.0598 C10H7N2+ 1 155.0604 -3.92
156.0792 C11H10N+ 1 156.0808 -9.95
157.0815 C10[13]CH10N+ 1 157.0847 -20.4
158.0823 C10H10N2+ 1 158.0838 -9.54
164.0478 C12H6N+ 1 164.0495 -10.44
165.0558 C12H7N+ 1 165.0573 -8.92
166.0638 C12H8N+ 1 166.0651 -8.06
167.071 C12H9N+ 1 167.073 -11.82
168.0744 C11[13]CH9N+ 1 168.0769 -14.58
179.0589 C12H7N2+ 1 179.0604 -8.33
180.0609 C11[13]CH7N2+ 1 180.0643 -18.57
181.0745 C12H9N2+ 1 181.076 -8.17
182.0823 C12H10N2+ 1 182.0838 -8.52
183.0895 C12H11N2+ 1 183.0917 -11.72
184.0976 C12H12N2+ 1 184.0995 -10.15
185.1025 C11[13]CH12N2+ 1 185.1034 -5.08
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
113.0388 380 7
114.0459 532 10
115.0532 10116 206
116.0489 956 19
116.0567 1580 32
117.0567 3020 61
118.0611 500 10
125.0376 1828 37
126.0448 3272 66
127.0403 456 9
127.0523 2536 51
128.05 2024 41
128.0606 9912 202
129.0679 4052 82
130.0638 12492 255
131.0671 1164 23
132.0802 300 6
137.0378 344 7
138.0449 604 12
139.0527 48880 999
140.0487 15392 314
141.0559 6444 131
141.0673 4576 93
142.0632 2104 43
143.0574 596 12
143.0715 2652 54
144.0753 376 7
149.0376 360 7
150.0451 14172 289
151.0511 4492 91
152.0604 6772 138
153.0567 3516 71
154.0636 6600 134
155.0598 3636 74
156.0792 18488 377
157.0815 2864 58
158.0823 872 17
164.0478 856 17
165.0558 1728 35
166.0638 34908 713
167.071 42804 874
168.0744 7516 153
179.0589 2912 59
180.0609 672 13
181.0745 5500 112
182.0823 8812 180
183.0895 5360 109
184.0976 2884 58
185.1025 400 8
//
