ACCESSION: MSBNK-Athens_Univ-AU109304
RECORD_TITLE: Robenidine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 334.0623
MS$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$SPLASH: splash10-0553-0900000000-a8058256dc53a5ad0fca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.9997 C6H4Cl+ 1 110.9996 1.03
123.9954 C6H3ClN+ 1 123.9949 4.17
125.0149 C7H6Cl+ 2 125.0153 -3.1
138.0102 C7H5ClN+ 2 138.0105 -1.95
139.016 C8HN3+ 2 139.0165 -3.91
140.007 C7H5[37]ClN+ 1 140.0081 -7.6
140.0255 C7H7ClN+ 2 140.0262 -4.65
143.0482 C8H5N3+ 2 143.0478 2.73
151.0056 C7H4ClN2+ 2 151.0058 -1
152.0108 C8N4+ 3 152.0117 -6.04
153.0201 C8HN4+ 3 153.0196 3.13
154.0293 C7H7ClN2+ 3 154.0292 0.38
155.0163 C4H9Cl2N2+ 2 155.0137 16.31
155.037 C7H8ClN2+ 3 155.0371 -0.17
157.0332 C7H8[37]ClN2+ 1 157.0347 -9.39
178.0167 C8H5ClN3+ 3 178.0167 0.32
179.0215 C9HN5+ 3 179.0226 -6.14
180.0148 C7H10Cl[37]ClN+ 1 180.0161 -7.33
195.0443 C7H13Cl2N2+ 2 195.045 -3.95
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
110.9997 740 91
123.9954 944 116
125.0149 1816 223
138.0102 8100 999
139.016 920 113
140.007 1444 178
140.0255 2096 258
143.0482 2008 247
151.0056 2004 247
152.0108 300 37
153.0201 772 95
154.0293 516 63
155.0163 316 38
155.037 4396 542
157.0332 852 105
178.0167 2500 308
179.0215 412 50
180.0148 636 78
195.0443 1472 181
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