ACCESSION: MSBNK-Univ_Connecticut-CO000074
RECORD_TITLE: Apramycin; 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$NAME: Apramycin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 540.28820
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-02t9-2950000000-c5c21ecf237aec7aeab0
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  60.0418 168.736 17
  68.0474 170.753 17
  69.0389 105.63 11
  72.0449 493.112 49
  74.0608 535.636 54
  80.0491 130.485 13
  81.0347 154.642 15
  82.0349 121.302 12
  82.0642 191.316 19
  84.0463 1094.829 109
  86.0609 766.62 77
  90.0567 357.756 36
  94.0687 252.146 25
  96.0446 1361.948 136
  97.0287 108.165 11
  98.0602 568.177 57
  99.0467 103.194 10
  100.0372 130.745 13
  102.0544 805.35 80
  108.0469 203.234 20
  109.0291 121.122 12
  109.0756 155.34 16
  110.061 1198.243 120
  111.047 1194.45 119
  114.0585 287.682 29
  116.0727 182.831 18
  118.0537 104.412 10
  122.0586 514.075 51
  124.0752 201.238 20
  126.0566 1903.574 190
  128.0723 828.309 83
  132.0457 164.444 16
  135.0943 372.929 37
  136.0788 208.225 21
  137.0747 106.508 11
  138.0575 305.849 31
  139.0817 119.285 12
  140.0716 439.609 44
  142.049 301.058 30
  144.065 1247.754 125
  145.1 496.107 50
  146.0781 224.795 22
  150.0564 493.112 49
  151.0344 100.739 10
  152.0927 423.837 42
  153.0986 162.428 16
  154.0857 209.822 21
  162.0775 1767.818 177
  163.1077 1927.53 193
  164.0707 433.42 43
  168.0703 443.202 44
  172.0981 161.13 16
  173.0944 173.368 17
  175.1078 263.925 26
  180.0848 192.893 19
  181.0939 578.359 58
  182.0823 405.869 41
  187.1169 250.948 25
  199.1091 2954.682 295
  200.0936 947.295 95
  201.1207 498.503 50
  211.1028 140.287 14
  217.1185 10000 999
  225.1194 190.178 19
  227.1004 119.904 12
  229.1274 113.336 11
  241.1142 108.445 11
  253.1189 503.893 50
  255.1375 147.634 15
  259.1281 105.37 11
  271.1311 918.547 92
  289.136 351.368 35
  295.1342 136.175 14
  308.1565 151.927 15
  313.1389 361.549 36
  326.1646 107.207 11
//