MassBank Record: MSBNK-Keio_Univ-KO004134
ACCESSION: MSBNK-Keio_Univ-KO004134
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9100000000-139f765bc9b5855960c6
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
38.700 39604.0 99
44.900 128713.0 321
46.200 14851.5 37
57.000 74257.5 185
69.300 222772.5 555
71.200 351485.5 876
72.000 400990.5 999
73.600 24752.5 62
76.600 49505.0 123
81.100 99010.0 247
84.600 34653.5 86
86.100 54455.5 136
88.900 24752.5 62
89.900 24752.5 62
91.300 44554.5 111
95.900 237624.0 592
99.100 158416.0 395
99.400 54455.5 136
100.300 19802.0 49
117.500 59406.0 148
122.300 29703.0 74
123.900 123762.5 308
164.600 19802.0 49
//