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MassBank Record: MSBNK-Waters-WA002767

2-Mercaptopurine; LC-ESI-Q; MS; POS; 75 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
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  110 165 165
  111 129 129
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  116 86 86
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  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
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  132 24 24
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  135 20 20
  136 251 251
  137 278 278
  138 24 24
  139 43 43
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  150 59 59
  152 78 78
  153 321 321
  154 239 239
  155 16 16
  156 24 24
  157 12 12
//

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