ACCESSION: MSBNK-Univ_Connecticut-CO000073
RECORD_TITLE: Apramycin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014i-0692000000-64cc42ba13ad4b0f6fab
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  72.0446 169.541 17
  84.0466 215.734 22
  96.0464 487.04 49
  98.0617 135.956 14
  102.0557 146.344 15
  110.0609 255.169 25
  111.0444 274.634 27
  122.0601 138.275 14
  126.0563 386.485 39
  128.0706 382.451 38
  135.0937 136.46 14
  136.0745 137.67 14
  140.0703 133.838 13
  142.0533 146.041 15
  144.0661 382.753 38
  145.0929 118.003 12
  150.0533 103.48 10
  153.1067 104.69 10
  162.0758 1195.159 119
  163.1066 1362.582 136
  164.0715 174.786 17
  168.0699 147.352 15
  169.0959 127.584 13
  180.0864 673.323 67
  181.0975 512.052 51
  182.0779 189.612 19
  187.1098 196.672 20
  199.1076 2568.835 257
  200.0921 700.555 70
  201.1235 450.227 45
  217.1185 10000 999
  230.1465 107.917 11
  243.1317 161.674 16
  253.1186 215.532 22
  254.1391 104.488 10
  255.1289 175.593 18
  271.1281 1075.139 107
  277.1176 105.093 10
  289.1423 332.224 33
  290.1502 103.782 10
  295.1242 308.422 31
  308.1635 246.899 25
  312.1506 240.948 24
  313.1414 468.482 47
  326.1725 471.81 47
  330.1619 173.878 17
  343.1964 230.56 23
  344.1808 900.252 90
  361.2032 198.991 20
  362.1943 253.757 25
  378.1878 662.431 66
//