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MassBank Record: WA002775

Thioguanine; LC-ESI-Q; MS; POS; 15 V, 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002775
RECORD_TITLE: Thioguanine; LC-ESI-Q; MS; POS; 15 V, 30 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 15 V, 30 V

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

PK$SPLASH: splash10-014i-0900000000-135aa7e6a1b6b4b713f8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  100 24 24
  110 27 27
  114 35 35
  116 47 47
  118 8 8
  119 24 24
  121 16 16
  122 24 24
  126 24 24
  130 31 31
  135 8 8
  140 63 63
  141 8 8
  146 8 8
  151 27 27
  157 71 71
  158 47 47
  163 8 8
  168 999 999
  169 63 63
  170 82 82
  173 24 24
  174 16 16
//

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