ACCESSION: MSBNK-Athens_Univ-AU109302
RECORD_TITLE: Robenidine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.9 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$FOCUSED_ION: BASE_PEAK 279.1585
MS$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$SPLASH: splash10-001r-0907000000-780bd8d7441761d5b0e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0153 C7H6Cl+ 2 125.0153 0.4
138.01 C7H5ClN+ 2 138.0105 -3.37
139.0142 C8HN3+ 2 139.0165 -16.28
140.0071 C7H5[37]ClN+ 1 140.0081 -6.98
140.0258 C7H7ClN+ 2 140.0262 -2.7
142.0224 C7H7[37]ClN+ 1 142.0238 -9.76
153.0218 C7H6ClN2+ 3 153.0214 2.93
155.0363 C7H8ClN2+ 3 155.0371 -4.61
157.0334 C7H8[37]ClN2+ 1 157.0347 -7.78
178.0159 C8H5ClN3+ 3 178.0167 -4.14
179.0216 C9HN5+ 3 179.0226 -5.61
180.0127 C8H5[37]ClN3+ 1 180.0142 -8.43
180.032 C8H7ClN3+ 3 180.0323 -1.44
182.0305 C8H7[37]ClN3+ 1 182.0299 3.35
195.043 C8H8ClN4+ 2 195.0432 -0.82
196.0511 C8H9ClN4+ 2 196.051 0.45
263.0256 C14H11Cl2N+ 2 263.0263 -2.63
265.0239 C14H6ClN4+ 4 265.0276 -13.61
317.037 C15H11Cl2N4+ 1 317.0355 4.61
318.0337 C14H10Cl2N5+ 2 318.0308 9.25
334.0621 C15H14Cl2N5+ 1 334.0621 0.01
335.0657 C14[13]CH14Cl2N5+ 1 335.066 -0.83
336.0594 C15H14Cl[37]ClN5+ 1 336.0597 -0.9
337.0631 C14[13]CH14Cl[37]ClN5+ 1 337.063 0.15
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
125.0153 1744 123
138.01 3176 225
139.0142 448 31
140.0071 688 48
140.0258 3124 221
142.0224 528 37
153.0218 504 35
155.0363 7620 541
157.0334 1608 114
178.0159 4684 332
179.0216 720 51
180.0127 804 57
180.032 3032 215
182.0305 660 46
195.043 2252 159
196.0511 1216 86
263.0256 452 32
265.0239 388 27
317.037 1328 94
318.0337 320 22
334.0621 14068 999
335.0657 1976 140
336.0594 7400 525
337.0631 720 51
//
