MassBank Record: MSBNK-Keio_Univ-KO002408
ACCESSION: MSBNK-Keio_Univ-KO002408
RECORD_TITLE: Aminophylline; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-1900000000-e67ff7ef9a955b90eb3f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
54.900 44554.5 5
59.100 79208.0 8
63.000 668317.5 68
72.900 321782.5 33
77.200 455446.0 47
80.700 153465.5 16
83.300 49505.0 5
91.000 232673.5 24
98.700 59406.0 6
99.800 34653.5 4
101.300 29703.0 3
102.100 64356.5 7
104.600 39604.0 4
107.300 103960.5 11
108.100 89109.0 9
108.700 24752.5 3
112.900 49505.0 5
114.000 29703.0 3
116.700 39604.0 4
117.500 14851.5 2
120.100 297030.0 30
121.000 2014853.5 206
123.100 133663.5 14
131.000 79208.0 8
145.000 54455.5 6
147.200 39604.0 4
149.200 267327.0 27
163.100 252475.5 26
164.200 2168319.0 222
181.200 9772287.0 999
//
system version 2.2.6-SNAPSHOT