ACCESSION: MSBNK-Athens_Univ-AU243304
RECORD_TITLE: Benzidine; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 3.981 min
AC$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 199.0971
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$SPLASH: splash10-014i-0900000000-262b69f14075940bc3df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -6.85
116.0576 C8[13]CH7+ 1 116.0581 -4.6
117.0565 C8H7N+ 1 117.0573 -7.07
118.0606 C7[13]CH7N+ 1 118.0612 -5.21
125.038 C10H5+ 1 125.0386 -4.53
126.0445 C10H6+ 1 126.0464 -15.46
127.0525 C10H7+ 1 127.0542 -13.35
128.0488 C9H6N+ 1 128.0495 -5.51
128.0608 C10H8+ 1 128.0621 -9.73
129.0684 C10H9+ 1 129.0699 -11.29
130.064 C9H8N+ 1 130.0651 -8.91
131.0682 C8[13]CH8N+ 1 131.069 -6.51
132.0784 C9H10N+ 1 132.0808 -18.08
139.053 C11H7+ 1 139.0542 -9.12
140.0488 C10H6N+ 1 140.0495 -4.95
140.0591 C11H8+ 1 140.0621 -20.74
141.0561 C10H7N+ 1 141.0573 -8.8
141.0684 C11H9+ 1 141.0699 -10.62
142.0651 C10H8N+ 1 142.0651 -0.24
143.0713 C10H9N+ 1 143.073 -11.2
150.0452 C12H6+ 1 150.0464 -8
151.052 C12H7+ 1 151.0542 -14.69
152.0604 C12H8+ 1 152.0621 -11.07
153.0558 C11H7N+ 1 153.0573 -10.08
154.0636 C11H8N+ 1 154.0651 -9.87
155.0591 C10H7N2+ 1 155.0604 -8.14
156.0793 C11H10N+ 1 156.0808 -9.19
157.0846 C10[13]CH10N+ 1 157.0847 -0.71
158.0834 C10H10N2+ 1 158.0838 -2.65
165.0556 C12H7N+ 1 165.0573 -10.16
166.0638 C12H8N+ 1 166.0651 -8.23
167.0715 C12H9N+ 1 167.073 -8.53
168.0762 C11[13]CH9N+ 1 168.0769 -4.18
170.0869 C11H10N2+ 1 170.0838 17.75
179.059 C12H7N2+ 1 179.0604 -7.93
181.0748 C12H9N2+ 1 181.076 -6.86
182.0824 C12H10N2+ 1 182.0838 -8.11
183.0899 C12H11N2+ 1 183.0917 -9.6
184.0976 C12H12N2+ 1 184.0995 -10.05
185.1013 C11[13]CH12N2+ 1 185.1034 -11.48
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
115.0534 12836 89
116.0576 1868 13
117.0565 7740 54
118.0606 976 6
125.038 908 6
126.0445 2340 16
127.0525 2140 14
128.0488 2008 14
128.0608 8620 60
129.0684 6676 46
130.064 16496 115
131.0682 2604 18
132.0784 796 5
139.053 31120 217
140.0488 10472 73
140.0591 12984 90
141.0561 4676 32
141.0684 18248 127
142.0651 4028 28
143.0713 8808 61
150.0452 10736 74
151.052 9440 65
152.0604 11020 76
153.0558 6912 48
154.0636 5052 35
155.0591 4556 31
156.0793 56464 394
157.0846 9604 67
158.0834 3536 24
165.0556 1100 7
166.0638 52676 367
167.0715 143028 999
168.0762 24544 171
170.0869 1116 7
179.059 6584 45
181.0748 4984 34
182.0824 23048 160
183.0899 31428 219
184.0976 37668 263
185.1013 4912 34
//
