MassBank Record: JP003188



 THEOPHYLLINE; CI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP003188
RECORD_TITLE: THEOPHYLLINE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHIZUMI H, FAC. OF PHARMACY, MEIJO UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: THEOPHYLLINE CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H8N4O2 CH$EXACT_MASS: 180.06473 CH$SMILES: CN(C(=O)1)C(=O)c(n2)c(nc2)N(C)1 CH$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)
AC$INSTRUMENT: Unknown AC$INSTRUMENT_TYPE: CI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-001i-0900000000-d0882f7d959c726e7623 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 180 6 60 181 99.99 999 182 9 90 //