MassBank Record: KO001907

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Theophylline; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID5021336
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: KEGG C07130
CH$LINK: NIKKAJI J2.333G
CH$LINK: PUBCHEM SID:9340

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.
  42.0 29703.0 6.0
  51.7 14851.5 3.0
  66.2 1500000.0 290.0
  66.9 326733.0 63.0
  67.8 44554.5 9.0
  79.3 3410890.0 659.0
  92.2 603961.0 117.0
  94.2 3767330.0 728.0
  96.7 59406.0 11.0
  106.9 3267330.0 631.0
  109.2 529704.0 102.0
  120.0 247525.0 48.0
  121.0 153466.0 30.0
  122.2 4440600.0 858.0
  135.0 5173270.0 999.0
  136.1 509902.0 98.0
  163.9 3232680.0 624.0
  179.1 267327.0 52.0
//