MassBank Record: MSBNK-Keio_Univ-KO001905
ACCESSION: MSBNK-Keio_Univ-KO001905
RECORD_TITLE: Theophylline; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-89e34f5158856ba33469
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
58.800 69307.0 1
74.600 14851.5 1
79.200 19802.0 1
93.600 69307.0 1
94.300 19802.0 1
96.800 108911.0 2
108.300 79208.0 1
120.000 39604.0 1
121.900 2930696.0 53
134.900 237624.0 4
136.000 64356.5 1
137.000 207921.0 4
139.800 39604.0 1
146.700 69307.0 1
151.100 49505.0 1
164.200 8470305.5 153
177.500 34653.5 1
178.100 29703.0 1
179.200 55262431.5 999
//