ACCESSION: MSBNK-Waters-WA000310
RECORD_TITLE: Theophylline; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-00kf-9700000000-9219230bd2554fbca98e
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  77 51 51
  78 71 71
  80 82 82
  86 16 16
  89 82 82
  91 999 999
  92 12 12
  93 59 59
  94 129 129
  95 125 125
  96 196 196
  97 24 24
  103 94 94
  104 31 31
  105 51 51
  106 27 27
  109 121 121
  114 12 12
  115 443 443
  116 47 47
  117 259 259
  118 27 27
  121 16 16
  122 20 20
  124 94 94
  130 74 74
  132 82 82
  142 20 20
  152 12 12
  155 12 12
  167 16 16
  174 12 12
  181 20 20
  203 78 78
  219 43 43
//