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MassBank Record: WA001657

Dyphylline; LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: WA001657
RECORD_TITLE: Dyphylline; 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$NAME: Diprophylline
CH$NAME: Dyphylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H14N4O4
CH$EXACT_MASS: 254.10150
CH$SMILES: OCC(O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
CH$LINK: CAS 479-18-5
CH$LINK: INCHIKEY KSCFJBIXMNOVSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022975

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 9.740 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$SPLASH: splash10-0089-0900000000-3fc14c60b079ae49193c
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  102 16 16
  107 20 20
  109 12 12
  110 31 31
  114 16 16
  122 12 12
  124 807 807
  125 67 67
  134 8 8
  136 12 12
  137 24 24
  142 8 8
  143 27 27
  149 12 12
  181 999 999
  182 55 55
  183 12 12
  193 12 12
  201 8 8
  255 20 20
  261 8 8
  277 27 27
  293 35 35
  294 8 8
//

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