ACCESSION: MSBNK-Waters-WA002767
RECORD_TITLE: 2-Mercaptopurine; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0gdi-0900000000-65b440468cf4cd5e0015
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  100 247 247
  101 27 27
  102 71 71
  103 129 129
  104 16 16
  106 55 55
  108 8 8
  109 595 595
  110 165 165
  111 129 129
  112 118 118
  113 78 78
  116 86 86
  117 176 176
  118 215 215
  119 999 999
  120 118 118
  122 12 12
  125 12 12
  126 662 662
  127 137 137
  128 59 59
  130 196 196
  131 125 125
  132 24 24
  133 114 114
  135 20 20
  136 251 251
  137 278 278
  138 24 24
  139 43 43
  142 43 43
  144 63 63
  145 35 35
  148 20 20
  150 59 59
  152 78 78
  153 321 321
  154 239 239
  155 16 16
  156 24 24
  157 12 12
//