ACCESSION: MSBNK-Athens_Univ-AU108205
RECORD_TITLE: Arprinocid; 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 1082

CH$NAME: Arprinocid
CH$NAME: 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₉ClFN₅
CH$EXACT_MASS: 277.0530512
CH$SMILES: c1cc(c(c(c1)Cl)Cn2cnc3c2ncnc3N)F
CH$IUPAC: InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)
CH$LINK: CAS 55779-18-5
CH$LINK: KEGG D02987
CH$LINK: PUBCHEM CID:41574
CH$LINK: INCHIKEY NAPNOSFRRMHNBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37936
CH$LINK: COMPTOX DTXSID3057773

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 6.6 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$FOCUSED_ION: BASE_PEAK 278.0602
MS$FOCUSED_ION: PRECURSOR_M/Z 278.0603
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$SPLASH: splash10-0006-0900000000-e5ef0f7ca73ed6cabfb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.9903 C5H3ClF+ 1 116.9902 0.93
  118.9868 ClN6+ 2 118.9867 0.55
  122.999 C2H3ClFN3+ 2 122.9994 -3.42
  143.0049 C7H5ClF+ 3 143.0058 -6.32
  144.0088 C3H3ClN5+ 3 144.0071 11.43
  146.0054 C3H3[37]ClN5+ 1 146.0047 4.66
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  116.9903 2108 23
  118.9868 608 6
  122.999 644 7
  143.0049 87848 999
  144.0088 3804 43
  146.0054 516 5
//