MassBank Record: MSBNK-Waters-WA002764
ACCESSION: MSBNK-Waters-WA002764
RECORD_TITLE: 6-Mercaptopurine; 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$NAME: 6-Mercaptopurine
CH$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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udi-1900000000-6c04942667b4e9dd6db1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
76 8 8
78 8 8
81 20 20
83 16 16
84 27 27
85 8 8
86 31 31
87 16 16
88 8 8
89 43 43
90 27 27
92 12 12
94 35 35
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102 12 12
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105 43 43
106 12 12
107 12 12
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114 47 47
118 8 8
119 231 231
120 12 12
122 8 8
123 8 8
124 12 12
126 43 43
127 12 12
132 16 16
136 8 8
137 35 35
140 16 16
144 8 8
147 8 8
148 12 12
149 16 16
153 999 999
154 31 31
155 47 47
159 12 12
165 8 8
167 12 12
//
system version 2.2.6-SNAPSHOT