MassBank Record: MSBNK-Metabolon-MT000080
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
//