ACCESSION: MSBNK-Waters-WA002772
RECORD_TITLE: Thioguanine; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0a4i-0900000000-8fd3cbb543425a484fcb
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  101 20 20
  102 20 20
  103 27 27
  105 20 20
  106 24 24
  107 999 999
  108 63 63
  109 983 983
  110 63 63
  111 39 39
  115 8 8
  117 106 106
  118 24 24
  119 24 24
  120 8 8
  123 16 16
  124 180 180
  126 521 521
  127 24 24
  128 55 55
  130 55 55
  133 24 24
  134 231 231
  135 71 71
  136 8 8
  139 8 8
  141 8 8
  142 8 8
  144 8 8
  151 552 552
  152 82 82
  153 55 55
  155 8 8
  167 24 24
  168 82 82
  172 12 12
  173 20 20
  180 12 12
//