ACCESSION: MSBNK-Univ_Connecticut-CO000072
RECORD_TITLE: Apramycin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00ou-0139030000-d2a5a821686501f2360e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  162.074 223.8 22
  163.1066 648.749 65
  180.0838 335.7 34
  181.0948 232.522 23
  182.0793 177.755 18
  199.1078 1689.655 169
  200.0932 112.441 11
  201.1207 169.236 17
  217.1177 5182.556 518
  230.1528 101.961 10
  271.128 1450.304 145
  289.1386 123.732 12
  295.1299 106.897 11
  308.1646 230.899 23
  312.1492 171.264 17
  313.1393 171.467 17
  323.1354 117.85 12
  325.1821 160.717 16
  326.1688 433.874 43
  330.1594 148.749 15
  343.1961 713.32 71
  344.1829 3302.231 330
  360.174 159.297 16
  361.2078 2102.096 210
  362.1909 1161.596 116
  378.1862 10000 999
  379.222 425.287 42
  505.2476 136.444 14
  523.2588 2476.673 247
  540.2864 4643.002 464
//