MassBank Record: MSBNK-Waters-WA001355
ACCESSION: MSBNK-Waters-WA001355
RECORD_TITLE: Allopurinol; 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$NAME: Allopurinol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H4N4O
CH$EXACT_MASS: 136.03851
CH$SMILES: C1=C2C(=NC=NC2=O)NN1
CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS
315-30-0
CH$LINK: INCHIKEY
OFCNXPDARWKPPY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4022573
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.700 min
AC$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: splash10-000i-1900000000-0969d4e4591a38a064b1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
79 31 31
89 35 35
92 102 102
97 31 31
99 8 8
101 16 16
103 8 8
107 8 8
118 16 16
123 12 12
128 31 31
133 16 16
135 999 999
136 31 31
143 16 16
//
system version 2.2.6-SNAPSHOT