ACCESSION: MSBNK-Univ_Connecticut-CO000075
RECORD_TITLE: Apramycin; 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$NAME: Apramycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₄₁N₅O₁₁
CH$EXACT_MASS: 539.28026
CH$SMILES: [H]OC([H])([H])C([H])(O1)C([H])(N([H])[H])C([H])(O[H])C([H])(O[H])C([H])1OC([H])(O2)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O3)C([H])2C([H])([H])C([H])(N([H])[H])C([H])(OC([H])(C([H])(O[H])4)C([H])(N([H])[H])C([H])([H])C([H])(N([H])[H])C([H])(O[H])4)3
CH$IUPAC: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19?,20-,21-/m1/s1
CH$LINK: PUBCHEM CID:71428
CH$LINK: INCHIKEY XZNUGFQTQHRASN-XZEBHBPDSA-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$FOCUSED_ION: PRECURSOR_M/Z 540.28820
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01r2-5910000000-c900b763a474987b4e05
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  60.0426 1617.486 162
  68.0478 1904.762 190
  69.0302 697.424 70
  70.0641 747.385 75
  72.0446 3417.642 341
  73.0282 512.646 51
  74.0596 3088.212 309
  80.051 825.137 82
  81.0328 1829.04 183
  82.0294 540.671 54
  82.0642 1733.021 173
  83.0498 764.169 76
  84.0451 5743.95 574
  85.0331 467.135 47
  86.0605 5897.736 589
  90.0543 1434.817 143
  94.0653 1896.956 190
  96.0458 7130.367 712
  96.0815 475.02 47
  97.0301 914.13 91
  97.0793 399.375 40
  98.0609 4334.114 433
  99.0457 717.252 72
  102.056 3188.915 319
  108.0421 740.203 74
  108.082 1297.424 130
  109.029 737.783 74
  109.0774 518.111 52
  110.0601 7395.785 739
  111.0458 3391.881 339
  112.0759 468.15 47
  114.0565 1772.834 177
  116.0735 2533.958 253
  120.0837 536.612 54
  122.0634 2421.546 242
  124.0801 1233.411 123
  126.0559 10000 999
  127.08 418.189 42
  128.0725 2209.212 221
  132.0441 658.782 66
  134.0868 739.891 74
  135.0936 1441.842 144
  136.0787 1428.571 143
  138.0577 1006.245 101
  140.072 1839.969 184
  142.0491 1248.244 125
  144.0676 4405.933 440
  145.0958 1623.731 162
  146.0798 1184.231 118
  149.0734 419.204 42
  150.0538 1460.578 146
  151.0833 630.367 63
  152.0974 1323.966 132
  153.0994 1324.746 132
  154.0841 660.5 66
  156.0605 512.646 51
  162.0786 2791.569 279
  163.1043 3543.326 354
  164.0707 1352.069 135
  168.0647 1818.891 182
  172.0966 836.846 84
  181.099 884.465 88
  182.0786 596.487 60
  187.1161 495.863 50
  199.1087 7829.82 782
  200.0987 1479.313 148
  217.1183 8782.201 877
  225.1194 586.885 59
  253.1187 740.203 74
  271.1275 500.703 50
  313.1355 417.877 42
//