ACCESSION: MSBNK-Athens_Univ-AU109303
RECORD_TITLE: Robenidine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 279.1587
MS$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$SPLASH: splash10-0a70-0900000000-a3ec52dd978c227cbccb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.015 C7H6Cl+ 2 125.0153 -2.35
138.0097 C7H5ClN+ 2 138.0105 -5.49
140.0069 C7H5[37]ClN+ 1 140.0081 -8.41
140.0254 C7H7ClN+ 2 140.0262 -5.67
142.0223 C7H7[37]ClN+ 1 142.0238 -10.19
143.0468 C8H5N3+ 2 143.0478 -7.09
151.0045 C7H4ClN2+ 2 151.0058 -8.61
153.0023 C6H9Cl[37]Cl+ 1 153.0052 -18.57
153.0209 C7H6ClN2+ 3 153.0214 -3.07
155.0362 C7H8ClN2+ 3 155.0371 -5.26
157.0329 C7H8[37]ClN2+ 1 157.0347 -11.21
171.0664 C9H7N4+ 2 171.0665 -0.55
178.0162 C8H5ClN3+ 3 178.0167 -2.5
179.0226 C9HN5+ 3 179.0226 -0.39
180.0126 C8H5[37]ClN3+ 1 180.0142 -9.32
182.0296 C7H12Cl[37]ClN+ 1 182.0317 -11.6
195.0432 C8H8ClN4+ 2 195.0432 0
196.0503 C8H9ClN4+ 2 196.051 -3.51
197.0409 C7H13Cl[37]ClN2+ 1 197.0426 -8.54
262.0156 C15H5ClN3+ 3 262.0167 -3.84
263.0224 C15H6ClN3+ 4 263.0245 -7.85
334.0634 C15H14Cl2N5+ 1 334.0621 4.1
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
125.015 2588 260
138.0097 9940 999
140.0069 1672 168
140.0254 3116 313
142.0223 668 67
143.0468 1096 110
151.0045 1692 170
153.0023 356 35
153.0209 788 79
155.0362 8484 852
157.0329 2100 211
171.0664 328 32
178.0162 6708 674
179.0226 1260 126
180.0126 1556 156
182.0296 536 53
195.0432 2428 244
196.0503 384 38
197.0409 616 61
262.0156 364 36
263.0224 380 38
334.0634 412 41
//
