ACCESSION: MSBNK-Metabolon-MT000080
RECORD_TITLE: Theophylline; LC-ESI-IT; MS2; m/z: 179.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Theophylline
CH$COMPOUND_CLASS: Natural Product
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: HMDB HMDB01889
CH$LINK: KEGG C07130
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021336

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 179.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03fr-0900000000-301f6a6c606c9a7b0a70
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  94.3 0.2 2
  122.1 8.1 81
  123.1 2.0 20
  130.2 0.1 1
  140.2 0.1 1
  158.2 0.2 2
  161.1 0.2 2
  164.1 100.0 999
  165.1 9.7 97
  179.1 95.6 955
  180.1 13.8 138
//