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MassBank Record: CO000185

Etamiphylline; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000185
RECORD_TITLE: Etamiphylline; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-006w-9800000000-4ad19ac0e37755d836cd
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  53.0376 104.948 10
  54.0332 1224.449 122
  55.0377 107.985 11
  56.0491 387.39 39
  57.0458 122.861 12
  58.0645 1338.523 134
  65.0373 134.978 13
  66.0324 1068.907 107
  67.0321 2159.704 216
  68.048 3531.679 353
  69.0442 3289.656 329
  70.0639 176.815 18
  72.0802 1809.773 181
  78.0342 974.873 97
  79.0299 616.464 62
  80.049 1788.192 179
  81.0452 2802.528 280
  82.0305 480.808 48
  82.06 532.295 53
  83.0606 923.848 92
  86.0968 3980.268 398
  92.0429 723.909 72
  93.0452 3200.247 320
  94.0461 4495.144 449
  95.0179 155.85 16
  95.0605 10000 999
  96.0517 1026.052 103
  100.1125 985.972 98
  105.0448 740.096 74
  106.0408 1080.16 108
  107.0602 2452.598 245
  108.0502 3047.634 304
  109.076 1055.958 105
  110.0715 1080.16 108
  111.0197 269.462 27
  111.0568 208.417 21
  118.043 141.39 14
  119.0537 902.574 90
  120.0561 8204.101 820
  121.0592 2710.035 271
  122.0669 4385.694 438
  123.0563 1726.53 172
  124.0527 148.852 15
  132.0565 358.101 36
  133.0606 213.658 21
  134.0721 3671.959 367
  135.0517 589.487 59
  136.087 895.946 90
  137.0815 391.244 39
  146.0726 265.146 26
  147.0672 4132.881 413
  148.0741 1704.948 170
  149.0594 145.075 14
  150.0661 557.731 56
  152.0454 669.955 67
  163.0977 417.45 42
  175.062 132.912 13
  181.0707 102.651 10
  192.0648 293.664 29
  207.089 485.432 48
//

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