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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)

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$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
CH$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
//

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