ACCESSION: MSBNK-Athens_Univ-AU243303
RECORD_TITLE: Benzidine; 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 2433
CH$NAME: Benzidine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.015 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$FOCUSED_ION: BASE_PEAK 214.1079
MS$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: splash10-00lr-0900000000-35bdbcbd5ad2e4d8d002
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0529 C9H7+ 1 115.0542 -11.75
117.0565 C8H7N+ 1 117.0573 -7.12
127.0537 C10H7+ 1 127.0542 -4.46
128.0604 C10H8+ 1 128.0621 -12.83
129.0683 C10H9+ 1 129.0699 -12.52
130.0642 C9H8N+ 1 130.0651 -6.85
131.0709 C8[13]CH8N+ 1 131.069 14.09
132.0799 C9H10N+ 1 132.0808 -6.64
139.0529 C11H7+ 1 139.0542 -9.38
140.0493 C10H6N+ 1 140.0495 -1.11
140.0604 C11H8+ 1 140.0621 -12.13
141.0686 C11H9+ 1 141.0699 -8.94
142.0675 C10H8N+ 1 142.0651 16.93
143.0716 C10H9N+ 1 143.073 -9.5
144.0783 C10H10N+ 1 144.0808 -17.29
150.0452 C12H6+ 1 150.0464 -8.26
151.0529 C12H7+ 1 151.0542 -9.08
152.0601 C12H8+ 1 152.0621 -12.7
153.0557 C11H7N+ 1 153.0573 -10.41
154.0635 C11H8N+ 1 154.0651 -10.84
155.0589 C10H7N2+ 1 155.0604 -9.23
156.0794 C11H10N+ 1 156.0808 -8.59
157.0859 C11H11N+ 1 157.0886 -16.94
158.0837 C10H10N2+ 1 158.0838 -0.96
166.0638 C12H8N+ 1 166.0651 -8.25
167.0717 C12H9N+ 1 167.073 -7.76
168.0786 C12H10N+ 1 168.0808 -13.11
169.0849 C12H11N+ 1 169.0886 -21.91
170.0874 C11H10N2+ 1 170.0838 20.76
179.0591 C12H7N2+ 1 179.0604 -7.03
181.0763 C12H9N2+ 1 181.076 1.47
182.0825 C12H10N2+ 1 182.0838 -7.26
183.0904 C12H11N2+ 1 183.0917 -6.86
184.0983 C12H12N2+ 1 184.0995 -6.29
185.102 C11[13]CH12N2+ 1 185.1034 -7.45
186.1062 C10[13]C2H12N2+ 1 186.1068 -3.25
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
115.0529 5064 21
117.0565 4164 17
127.0537 1188 5
128.0604 4428 18
129.0683 3144 13
130.0642 13100 55
131.0709 1656 7
132.0799 1212 5
139.0529 9404 39
140.0493 4068 17
140.0604 4568 19
141.0686 24112 102
142.0675 2336 9
143.0716 10080 42
144.0783 3324 14
150.0452 2876 12
151.0529 7108 30
152.0601 6804 28
153.0557 7400 31
154.0635 2904 12
155.0589 2688 11
156.0794 42572 181
157.0859 15572 66
158.0837 6136 26
166.0638 28128 119
167.0717 158488 674
168.0786 66344 282
169.0849 17240 73
170.0874 2676 11
179.0591 7124 30
181.0763 1664 7
182.0825 15424 65
183.0904 66740 283
184.0983 234896 999
185.102 34936 148
186.1062 2396 10
//
