MassBank Record: MSBNK-Keio_Univ-KO001907
ACCESSION: MSBNK-Keio_Univ-KO001907
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-070l-4900000000-983504ecebbfb75b5084
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
42.000 29703.0 6
51.700 14851.5 3
66.200 1500001.5 290
66.900 326733.0 63
67.800 44554.5 9
79.300 3410894.5 659
92.200 603961.0 117
94.200 3767330.5 728
96.700 59406.0 11
106.900 3267330.0 631
109.200 529703.5 102
120.000 247525.0 48
121.000 153465.5 30
122.200 4440598.5 858
135.000 5173272.5 999
136.100 509901.5 98
163.900 3232676.5 624
179.100 267327.0 52
//