MassBank Record: MSBNK-Keio_Univ-KO000313
ACCESSION: MSBNK-Keio_Univ-KO000313
RECORD_TITLE: Aminophylline; LC-ESI-QQ; MS2; CE:40 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 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-d293ab2fa6199dbaf97a
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
38.200 74257.5 2
40.300 24752.5 1
41.900 148515.0 3
51.600 79208.0 2
55.400 346535.0 7
64.700 44554.5 1
65.900 13529716.5 289
67.100 3014854.5 64
68.100 301980.5 6
79.000 30272307.5 647
79.900 84158.5 2
84.900 24752.5 1
89.000 44554.5 1
91.100 138614.0 3
92.300 4207925.0 90
93.000 272277.5 6
94.100 32321814.5 691
95.100 371287.5 8
97.100 188119.0 4
106.400 178218.0 4
107.000 26222798.5 561
108.000 198020.0 4
109.000 3876241.5 83
117.000 29703.0 1
119.900 2480200.5 53
121.000 2024754.5 43
122.100 40901031.0 875
134.100 297030.0 6
135.000 46717868.5 999
136.000 4282182.5 92
162.100 39604.0 1
163.300 242574.5 5
164.000 28905969.5 618
177.300 14851.5 1
179.000 2455448.0 53
//
system version 2.2.6-SNAPSHOT