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MassBank Record: WA000305

Theophylline; LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: WA000305
RECORD_TITLE: Theophylline; 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$NAME: Theophylline
CH$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 7.620 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$SPLASH: splash10-00r7-9800000000-8c471fa857cb44afd373
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  77 16 16
  78 63 63
  79 35 35
  80 86 86
  81 74 74
  83 200 200
  85 12 12
  86 67 67
  90 12 12
  91 948 948
  92 27 27
  93 39 39
  94 184 184
  95 43 43
  96 999 999
  97 27 27
  103 31 31
  104 47 47
  105 39 39
  106 24 24
  109 141 141
  111 16 16
  115 423 423
  116 86 86
  117 184 184
  118 71 71
  121 55 55
  122 63 63
  124 881 881
  125 43 43
  130 31 31
  132 259 259
  133 106 106
  137 35 35
  140 20 20
  142 55 55
  148 27 27
  149 16 16
  181 47 47
  203 27 27
  219 47 47
//

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