MassBank Record: KO000313



 Aminophylline; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$SMILES: CN(C(=O)1)C(=O)c(n2)c(nc2)N(C)1 CH$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
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 //