MassBank Record: WA000305



 Theophylline; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000305
RECORD_TITLE: Theophylline; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

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) CH$LINK: CAS 58-55-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 7.620 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00r7-9800000000-8c471fa857cb44afd373 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 77 16 16 78 63 63 79 35 35 80 86 86 81 74 74 83 200 200 85 12 12 86 67 67 90 12 12 91 948 948 92 27 27 93 39 39 94 184 184 95 43 43 96 999 999 97 27 27 103 31 31 104 47 47 105 39 39 106 24 24 109 141 141 111 16 16 115 423 423 116 86 86 117 184 184 118 71 71 121 55 55 122 63 63 124 881 881 125 43 43 130 31 31 132 259 259 133 106 106 137 35 35 140 20 20 142 55 55 148 27 27 149 16 16 181 47 47 203 27 27 219 47 47 //