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MassBank Record: MSBNK-Waters-WA001667

8-Chlorotheophylline; LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: MSBNK-Waters-WA001667
RECORD_TITLE: 8-Chlorotheophylline; 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$NAME: 8-Chlorotheophylline
CH$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 POSITIVE
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 60 V

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

PK$SPLASH: splash10-0api-0920000000-ffcc9bcd5fdfaec9f4d1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  101 8 8
  102 8 8
  103 55 55
  104 8 8
  105 27 27
  106 8 8
  107 20 20
  110 16 16
  113 8 8
  115 12 12
  116 8 8
  119 8 8
  121 8 8
  122 372 372
  123 16 16
  125 8 8
  126 8 8
  128 8 8
  130 462 462
  132 196 196
  135 39 39
  141 12 12
  142 27 27
  143 12 12
  144 20 20
  152 8 8
  156 12 12
  158 999 999
  160 431 431
  161 27 27
  165 12 12
  171 86 86
  173 24 24
  176 71 71
  178 27 27
  183 8 8
  197 20 20
  200 8 8
  201 35 35
  207 8 8
  215 466 466
  216 20 20
  217 231 231
  218 20 20
  230 8 8
//

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