MassBank Record: MSBNK-Waters-WA002766
ACCESSION: MSBNK-Waters-WA002766
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-Q; MS; NEG; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udr-1900000000-8dd3a29923baa7417310
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
80 8 8
85 20 20
89 16 16
90 16 16
91 184 184
92 43 43
97 94 94
101 16 16
102 20 20
103 8 8
113 16 16
114 43 43
116 8 8
118 16 16
119 118 118
121 8 8
128 12 12
130 20 20
131 12 12
132 8 8
135 8 8
137 611 611
138 47 47
143 12 12
145 8 8
146 24 24
151 999 999
152 63 63
153 74 74
154 24 24
155 43 43
159 12 12
160 24 24
161 31 31
167 67 67
170 12 12
//