MassBank Record: MSBNK-Waters-WA002765
ACCESSION: MSBNK-Waters-WA002765
RECORD_TITLE: 6-Mercaptopurine; 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$NAME: 6-Mercaptopurine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H4N4S
CH$EXACT_MASS: 152.01567
CH$SMILES: C1=NC2=C(N1)C(=S)N=CN2
CH$IUPAC: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS
50-44-2
CH$LINK: INCHIKEY
GLVAUDGFNGKCSF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020810
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.670 min
AC$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: splash10-0udi-0900000000-65fdd48c716cb428f2af
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
82 47 47
86 43 43
96 8 8
100 31 31
101 16 16
103 43 43
107 8 8
116 31 31
117 51 51
119 12 12
121 39 39
122 8 8
123 16 16
126 12 12
130 20 20
132 8 8
135 35 35
136 8 8
137 12 12
143 8 8
147 8 8
153 999 999
154 102 102
155 59 59
159 24 24
162 12 12
165 12 12
166 8 8
167 16 16
169 35 35
171 8 8
173 16 16
//