MassBank Record: MSBNK-Waters-WA002773
ACCESSION: MSBNK-Waters-WA002773
RECORD_TITLE: Thioguanine; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0zfr-0900000000-6821dc3796a234a38be3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
101 35 35
102 8 8
107 419 419
108 16 16
109 294 294
110 39 39
111 39 39
114 8 8
115 8 8
117 47 47
118 16 16
120 20 20
124 74 74
125 8 8
126 376 376
127 12 12
128 16 16
130 27 27
131 12 12
132 8 8
134 419 419
135 35 35
136 16 16
139 16 16
142 12 12
149 8 8
151 999 999
152 90 90
153 43 43
168 157 157
169 27 27
170 8 8
//
system version 2.2.8-SNAPSHOT