MassBank Record: MSBNK-Athens_Univ-AU109305
ACCESSION: MSBNK-Athens_Univ-AU109305
RECORD_TITLE: Robenidine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1093
CH$NAME: Robenidine
CH$NAME: 1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H13Cl2N5
CH$EXACT_MASS: 333.0548008
CH$SMILES: C1=CC(=CC=C1/C=N/NC(=N)N/N=C/C2=CC=C(C=C2)Cl)Cl
CH$IUPAC: InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+
CH$LINK: CAS
25875-51-8
CH$LINK: KEGG
D08486
CH$LINK: PUBCHEM
CID:9570438
CH$LINK: INCHIKEY
MOOFYEJFXBSZGE-LQGKIZFRSA-N
CH$LINK: CHEMSPIDER
7844905
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 11.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 334.0617
MS$FOCUSED_ION: PRECURSOR_M/Z 334.0621
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-000l-0900000000-80493ad10972c59e869f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.9991 C6H4Cl+ 1 110.9996 -4.47
116.0361 C7H4N2+ 2 116.0369 -6.93
123.9948 C6H3ClN+ 1 123.9949 -0.65
125.0144 C7H6Cl+ 2 125.0153 -6.83
138.0097 C7H5ClN+ 2 138.0105 -6.03
139.016 C8HN3+ 2 139.0165 -3.37
140.0078 C7H5[37]ClN+ 1 140.0081 -2.09
140.0254 C7H7ClN+ 2 140.0262 -5.09
143.0463 C8H5N3+ 2 143.0478 -10.24
151.0054 C7H4ClN2+ 2 151.0058 -2.2
151.021 C8H6ClN+ 2 151.0183 17.84
153.0191 C8HN4+ 3 153.0196 -2.84
155.0359 C8H3N4+ 3 155.0352 4.15
164.002 C6H8Cl2N+ 2 164.0028 -4.94
178.0169 C8H5ClN3+ 3 178.0167 1.26
195.0441 C8H8ClN4+ 2 195.0432 4.48
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
110.9991 776 179
116.0361 372 85
123.9948 1632 377
125.0144 1152 266
138.0097 4324 999
139.016 508 117
140.0078 1380 318
140.0254 848 195
143.0463 1156 267
151.0054 920 212
151.021 364 84
153.0191 976 225
155.0359 1372 316
164.002 328 75
178.0169 612 141
195.0441 1484 342
//