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MassBank Record: MSBNK-Waters-WA001341

Theophylline; LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: MSBNK-Waters-WA001341
RECORD_TITLE: Theophylline; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Theophylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.06473
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
CH$LINK: CAS 58-55-9
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021336

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 10.050 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 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00di-0900000000-05bbd1032d62ebe52a6c
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  102 24 24
  105 12 12
  106 12 12
  109 63 63
  110 20 20
  113 8 8
  114 27 27
  117 16 16
  119 8 8
  120 24 24
  123 8 8
  124 999 999
  125 51 51
  126 27 27
  127 8 8
  128 8 8
  129 12 12
  130 8 8
  133 20 20
  135 8 8
  141 12 12
  142 16 16
  143 12 12
  145 8 8
  149 27 27
  153 8 8
  155 12 12
  160 12 12
  162 8 8
  163 8 8
  164 8 8
  166 12 12
  167 12 12
  170 16 16
  173 8 8
  181 110 110
  188 8 8
  193 8 8
  199 8 8
  200 8 8
  203 12 12
  213 8 8
  219 16 16
  221 12 12
  225 8 8
//

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