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
//