MassBank Record: MSBNK-Waters-WA002762
ACCESSION: MSBNK-Waters-WA002762
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014l-5900000000-ec4473c401abf19b80fd
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
77 118 118
78 20 20
79 24 24
82 31 31
83 31 31
84 16 16
86 24 24
87 12 12
88 8 8
90 8 8
92 670 670
93 43 43
94 121 121
95 55 55
96 43 43
97 24 24
98 27 27
99 94 94
100 16 16
102 31 31
105 16 16
106 31 31
109 20 20
110 16 16
113 35 35
115 20 20
116 8 8
117 24 24
119 999 999
120 74 74
125 8 8
126 200 200
128 31 31
130 31 31
132 35 35
133 16 16
134 8 8
136 27 27
137 31 31
140 12 12
143 12 12
146 16 16
147 16 16
148 12 12
149 27 27
150 8 8
151 8 8
153 192 192
155 20 20
156 8 8
159 12 12
166 27 27
169 12 12
170 8 8
171 12 12
173 12 12
//