MassBank Record: MSBNK-Keio_Univ-KO002412
ACCESSION: MSBNK-Keio_Univ-KO002412
RECORD_TITLE: Aminophylline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.10.25)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: Aminophylline is a mixture of theophylline with 1/2 mol of ethylenediamine. This data is actually MS2 data of theophylline.
COMMENT: KEIO_ID A237
CH$NAME: Aminophylline
CH$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$LINK: KEGG
C06822
CH$LINK: PUBCHEM
SID:9040
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-9000000000-26a6c0c23a465afdcde1
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
69.300 188119.0 999
//
system version 2.2.6-SNAPSHOT