ACCESSION: MSBNK-Waters-WA002774
RECORD_TITLE: Thioguanine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Thioguanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₅N₅S
CH$EXACT_MASS: 167.02657
CH$SMILES: C1=NC2=C(N1)C(=S)N=C(N2)N
CH$IUPAC: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
CH$LINK: CAS 154-42-7
CH$LINK: INCHIKEY WYWHKKSPHMUBEB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023652

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 45 V

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

PK$SPLASH: splash10-0uxr-0900000000-27b3110387d39ed586d4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  100 16 16
  102 16 16
  103 12 12
  106 39 39
  107 74 74
  108 8 8
  109 153 153
  110 16 16
  114 8 8
  120 16 16
  121 35 35
  126 157 157
  127 16 16
  128 16 16
  130 43 43
  132 20 20
  133 12 12
  134 262 262
  135 55 55
  136 24 24
  139 24 24
  140 12 12
  151 999 999
  152 106 106
  153 39 39
  159 8 8
  161 8 8
  168 874 874
  169 90 90
  170 31 31
  175 8 8
  184 8 8
//