MassBank Record: MSBNK-Waters-WA002774
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
//