MassBank Record: MSBNK-Keio_Univ-KO004132
ACCESSION: MSBNK-Keio_Univ-KO004132
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01q9-1900000000-c1f0683d1932a6c393f8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
58.900 59406.0 22
62.900 306931.0 114
69.000 257426.0 96
72.000 24752.5 9
73.000 133663.5 50
77.000 153465.5 57
80.900 39604.0 15
84.700 29703.0 11
89.800 59406.0 22
90.800 163366.5 61
95.800 336634.0 125
99.200 89109.0 33
99.900 59406.0 22
102.000 39604.0 15
104.200 14851.5 6
104.800 49505.0 18
107.300 29703.0 11
112.900 168317.0 63
116.900 59406.0 22
117.500 14851.5 6
120.900 1217823.0 453
122.400 19802.0 7
131.100 470297.5 175
131.900 1311882.5 488
135.900 49505.0 18
145.200 24752.5 9
146.100 455446.0 169
148.500 24752.5 9
149.300 391089.5 145
163.400 193069.5 72
164.300 2688121.5 999
181.200 2059408.0 765
//