MassBank Record: MSBNK-Waters-WA002767
ACCESSION: MSBNK-Waters-WA002767
RECORD_TITLE: 2-Mercaptopurine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: 2-Mercaptopurine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H4N4S
CH$EXACT_MASS: 152.01567
CH$SMILES: S=C(N1)NC(=N2)C(N=C2)=C1
CH$IUPAC: InChI=1S/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS
28128-19-0
CH$LINK: INCHIKEY
HDBQZGJWHMCXIL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60878767
AC$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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0gdi-0900000000-65b440468cf4cd5e0015
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
100 247 247
101 27 27
102 71 71
103 129 129
104 16 16
106 55 55
108 8 8
109 595 595
110 165 165
111 129 129
112 118 118
113 78 78
116 86 86
117 176 176
118 215 215
119 999 999
120 118 118
122 12 12
125 12 12
126 662 662
127 137 137
128 59 59
130 196 196
131 125 125
132 24 24
133 114 114
135 20 20
136 251 251
137 278 278
138 24 24
139 43 43
142 43 43
144 63 63
145 35 35
148 20 20
150 59 59
152 78 78
153 321 321
154 239 239
155 16 16
156 24 24
157 12 12
//
system version 2.2.6-SNAPSHOT