ACCESSION: MSBNK-Athens_Univ-AU242706
RECORD_TITLE: o-Dianisidine; LC-ESI-QTOF; MS2; CE: Ramp 19.6-29.4 eV; R=35000; [M+H]+
DATE: 2019.04.08
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 2427
CH$NAME: o-Dianisidine
CH$NAME: 3,3`-Dimethoxybenzidine
CH$NAME: 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N2O2
CH$EXACT_MASS: 244.12117775
CH$SMILES: COC1=CC(=CC=C1N)C1=CC(OC)=C(N)C=C1
CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3
CH$LINK: CAS
119-90-4
CH$LINK: CHEBI
82321
CH$LINK: KEGG
C19231
CH$LINK: PUBCHEM
CID:8411
CH$LINK: INCHIKEY
JRBJSXQPQWSCCF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8104
CH$LINK: COMPTOX
DTXSID3025091
AC$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 Ramp 19.6-29.4 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$CHROMATOGRAPHY: RETENTION_TIME 5.480 min
AC$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 245.1277
MS$FOCUSED_ION: PRECURSOR_M/Z 245.1285
MS$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$SPLASH: splash10-0f8a-0190000000-6ead516ea4e2660a0d2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
143.0719 C10H9N+ 1 143.073 -7.45
154.0641 C11H8N+ 1 154.0651 -6.55
158.0828 C10H10N2+ 1 158.0838 -6.89
162.0902 C10H12NO+ 1 162.0913 -7.15
169.0748 C11H9N2+ 1 169.076 -7.27
170.0829 C11H10N2+ 1 170.0838 -5.77
171.088 C11H11N2+ 1 171.0917 -21.7
181.0752 C12H9N2+ 1 181.076 -4.35
182.0829 C12H10N2+ 1 182.0838 -5.13
183.0886 C12H11N2+ 1 183.0917 -16.74
184.0986 C12H12N2+ 1 184.0995 -5.01
186.0779 C11H10N2O+ 1 186.0788 -4.56
187.0857 C11H11N2O+ 1 187.0866 -4.83
188.0889 C10[13]CH11N2O+ 1 188.0905 -8.68
197.0728 C12H9N2O+ 1 197.0709 9.61
198.0781 C12H10N2O+ 1 198.0788 -3.29
199.0827 C11[13]CH10N2O+ 1 199.0827 0.33
200.092 C12H12N2O+ 1 200.0944 -11.95
201.1018 C12H13N2O+ 1 201.1022 -2.13
202.1047 C11[13]CH13N2O+ 1 202.1061 -6.92
203.1087 C10[13]C2H13N2O+ 1 203.1095 -4.02
213.102 C13H13N2O+ 1 213.1022 -1
214.1067 C12[13]CH13N2O+ 1 214.1061 2.44
215.0811 C12H11N2O2+ 1 215.0815 -2.03
216.0838 C11[13]CH11N2O2+ 1 216.0854 -7.23
228.0892 C13H12N2O2+ 1 228.0893 -0.48
229.0968 C13H13N2O2+ 1 229.0972 -1.47
230.1044 C13H14N2O2+ 1 230.105 -2.37
231.1078 C12[13]CH14N2O2+ 1 231.1089 -4.8
232.1096 C11[13]C2H14N2O2+ 1 232.1122 -11.28
244.1207 C14H16N2O2+ 1 244.1206 0.37
245.1279 C14H17N2O2+ 1 245.1285 -2.22
246.1313 C13[13]CH17N2O2+ 1 246.1324 -4.39
247.1341 C12[13]C2H17N2O2+ 1 247.1357 -6.42
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
143.0719 2312 6
154.0641 3508 9
158.0828 14496 40
162.0902 1944 5
169.0748 3356 9
170.0829 26480 74
171.088 6080 17
181.0752 6136 17
182.0829 12120 34
183.0886 2968 8
184.0986 3016 8
186.0779 34992 98
187.0857 114996 323
188.0889 13000 36
197.0728 1924 5
198.0781 86552 243
199.0827 14992 42
200.092 2292 6
201.1018 355184 999
202.1047 42260 118
203.1087 2596 7
213.102 115240 324
214.1067 26424 74
215.0811 100852 283
216.0838 12144 34
228.0892 19684 55
229.0968 121276 341
230.1044 350080 984
231.1078 44452 125
232.1096 4176 11
244.1207 182536 513
245.1279 201660 567
246.1313 28592 80
247.1341 2288 6
//
