ACCESSION: MSBNK-Waters-WA001343
RECORD_TITLE: Theophylline; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Theophylline
CH$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 30 V

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

PK$SPLASH: splash10-001i-0900000000-c1c8ddb332c9859efab5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  104 12 12
  109 16 16
  111 8 8
  116 8 8
  124 192 192
  125 20 20
  130 8 8
  131 8 8
  133 16 16
  137 12 12
  138 8 8
  142 16 16
  143 12 12
  150 8 8
  152 16 16
  153 8 8
  154 12 12
  156 16 16
  160 8 8
  166 8 8
  170 8 8
  172 8 8
  177 8 8
  178 8 8
  181 999 999
  182 94 94
  183 8 8
  198 8 8
  203 27 27
  219 31 31
  220 12 12
  221 8 8
//