MassBank Record: MSBNK-Keio_Univ-KO004135
ACCESSION: MSBNK-Keio_Univ-KO004135
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T029
CH$NAME: Theophylline
CH$NAME: 1,3-Dimethylxanthine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.06473
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
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
CH$LINK: CHEBI
28177
CH$LINK: CHEMPDB TEP
CH$LINK: KEGG
C07130
CH$LINK: NIKKAJI
J2.333G
CH$LINK: PUBCHEM
SID:9340
CH$LINK: INCHIKEY
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5021336
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9000000000-88b5cb393b960973ac64
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
44.300 24752.5 135
44.900 39604.0 216
54.800 19802.0 108
56.600 19802.0 108
58.100 39604.0 216
69.100 108911.0 594
71.000 133663.5 729
72.100 183168.5 999
80.800 74257.5 405
91.000 69307.0 378
92.000 14851.5 81
95.800 74257.5 405
99.000 24752.5 135
118.100 24752.5 135
//