ACCESSION: MSBNK-Univ_Connecticut-CO000184
RECORD_TITLE: Etamiphylline; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Etamiphylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₁N₅O₂
CH$EXACT_MASS: 279.16952
CH$SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n(c([H])2)c(C(=O)1)c(n2)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])1
CH$IUPAC: InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
CH$LINK: PUBCHEM CID:28329
CH$LINK: INCHIKEY AWKLBIOQCIORSB-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 280.17746
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05g1-5910000000-117e574da6c669d3d5c7
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  54.0332 393.777 39
  56.0494 206.454 21
  58.0643 777.147 78
  66.0329 243.561 24
  67.0312 679.912 68
  68.0479 1626.196 162
  69.0442 3127.299 312
  70.0647 138.863 14
  72.0803 2099.233 210
  78.0341 302.008 30
  80.0494 838.852 84
  81.0452 1547.356 155
  82.0361 226.322 23
  82.0598 314.832 31
  83.0609 677.073 68
  86.0967 5821.507 582
  92.0482 240.933 24
  93.0453 1842.742 184
  94.0453 1373.909 137
  95.0608 10000 999
  96.0521 567.434 57
  97.0405 141.28 14
  100.1124 2348.365 235
  105.0452 559.971 56
  106.0413 462.735 46
  107.0604 2770.945 277
  108.055 2212.761 221
  109.0353 121.833 12
  109.0758 1128.981 113
  110.0715 2050.878 205
  111.0175 188.689 19
  111.057 183.643 18
  119.0595 786.292 79
  120.0561 3348.05 334
  121.0583 2027.751 203
  122.033 168.716 17
  122.0705 9207.4 920
  123.0564 3309.156 331
  124.0524 160.097 16
  132.0558 472.301 47
  133.0618 149.9 15
  134.0714 7100.809 709
  135.0603 527.594 53
  136.0874 3466.835 346
  137.0829 492.169 49
  146.0725 624.198 62
  147.0671 1725.008 172
  148.0744 2768.843 277
  149.0591 216.966 22
  150.0666 3471.04 347
  152.046 1552.612 155
  163.0987 3816.882 381
  175.0621 492.379 49
  179.0689 116.157 12
  181.0731 316.83 32
  192.0646 1195.207 119
  193.0714 112.583 11
  207.0881 8343.32 833
//