ACCESSION: MSBNK-Waters-WA002768
RECORD_TITLE: 2-Mercaptopurine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: 2-Mercaptopurine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₄N₄S
CH$EXACT_MASS: 152.01567
CH$SMILES: S=C(N1)NC(=N2)C(N=C2)=C1
CH$IUPAC: InChI=1S/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 28128-19-0
CH$LINK: INCHIKEY HDBQZGJWHMCXIL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60878767

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 2.830 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0fvi-0900000000-f3096d511030278e4477
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  100 59 59
  103 16 16
  104 16 16
  105 110 110
  106 35 35
  107 35 35
  109 137 137
  110 67 67
  113 71 71
  115 51 51
  117 141 141
  119 682 682
  120 165 165
  122 12 12
  124 59 59
  125 51 51
  126 999 999
  127 63 63
  128 31 31
  129 8 8
  130 172 172
  132 8 8
  133 35 35
  135 55 55
  136 51 51
  137 227 227
  139 31 31
  145 20 20
  146 20 20
  149 12 12
  152 43 43
  153 619 619
  154 51 51
  158 8 8
  160 24 24
//