ACCESSION: MSBNK-Athens_Univ-AU278606
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-QTOF; MS2; CE: Ramp 16.3-24.5 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2786

CH$NAME: 6-Mercaptopurine
CH$NAME: CID 4071
CH$NAME: 7H-purine-6-thiol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₄N₄S
CH$EXACT_MASS: 152.01566713
CH$SMILES: S=C1N=CNC2=C1NC=N2
CH$IUPAC: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 50-44-2
CH$LINK: CHEBI 2208
CH$LINK: KEGG D04931
CH$LINK: INCHIKEY GLVAUDGFNGKCSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 580869
CH$LINK: COMPTOX DTXSID0020810
CH$LINK: PUBCHEM CID:667490

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.3-24.5 eV
AC$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 2.582 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 268.1224
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0229
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0900000000-bae4307bd44070ff7454
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0345 C5H3N4+ 1 119.0352 -5.74
  126.0124 C4H4N3S+ 1 126.012 2.82
  153.0222 C5H5N4S+ 1 153.0229 -5.01
  154.0231 C4[13]CH5N4S+ 1 154.0268 -24.03
  155.0181 C5H5N4[34]S+ 1 155.0193 -7.9
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  119.0345 3816 204
  126.0124 1124 60
  153.0222 18668 999
  154.0231 884 47
  155.0181 320 17
//