ACCESSION: MSBNK-Waters-WA001670
RECORD_TITLE: 8-Chlorotheophylline; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: 8-Chlorotheophylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇ClN₄O₂
CH$EXACT_MASS: 214.02575
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
CH$IUPAC: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
CH$LINK: CAS 85-18-7
CH$LINK: INCHIKEY RYIGNEOBDRVTHA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5043764

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 11.030 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$SPLASH: splash10-03di-0090000000-96933e5ddf0cb2a25f2c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  101 12 12
  127 8 8
  136 24 24
  164 24 24
  178 8 8
  180 8 8
  185 8 8
  200 20 20
  213 999 999
  214 78 78
  215 309 309
  216 16 16
  223 12 12
  230 8 8
  231 8 8
//