ACCESSION: MSBNK-Univ_Connecticut-CO000510
RECORD_TITLE: Vecuronium; LC-ESI-QTOF; MS2; CE:50 eV; [M]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2013.06.04)
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$NAME: Vecuronium
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₄H₅₇N₂O₄⁺
CH$EXACT_MASS: 557.43183
CH$SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C
CH$IUPAC: InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
CH$LINK: PUBCHEM CID:39765
CH$LINK: INCHIKEY BGSZAXLLHYERSY-XQIGCQGXSA-N
CH$LINK: COMPTOX DTXSID1044146

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$FOCUSED_ION: PRECURSOR_M/Z 557.43183
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0zfr-2904000000-2c0dfbec678d7b580771
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  69.0687 194.888 19
  79.0542 105.799 11
  81.0699 338.652 34
  84.0811 1577.801 158
  86.0967 850.746 85
  91.0559 224.052 22
  93.0702 346.886 35
  95.0867 307.6 31
  98.0973 2267.97 227
  100.1125 10000 999
  105.0705 571.11 57
  107.0862 595.471 59
  109.1015 205.867 21
  110.0967 138.926 14
  117.0711 159.53 16
  119.0858 357.18 36
  121.1029 319.437 32
  122.0977 105.61 11
  124.1129 1016.469 102
  131.0867 285.984 29
  133.1022 374.164 37
  135.1171 261.966 26
  138.1291 151.57 15
  140.1074 951.45 95
  143.0852 221.307 22
  145.1023 453.766 45
  147.1182 646.252 65
  149.1335 405.044 40
  157.1031 285.812 29
  159.1174 495.797 50
  161.1329 515.354 51
  171.1178 241.208 24
  173.1339 250.472 25
  174.1289 329.731 33
  175.1413 129.628 13
  176.1437 320.638 32
  177.1496 121.29 12
  182.1182 597.701 60
  185.1339 155.567 16
  188.1445 130.691 13
  190.1611 664.093 66
  197.1335 156.047 16
  199.15 217.361 22
  201.1649 101.046 10
  211.1483 126.969 13
  213.1642 316.692 32
  215.1808 109.933 11
  253.196 243.61 24
  255.2106 250.129 25
  338.2854 2700.292 270
  356.2966 6392.177 639
  398.3066 812.318 81
  416.3162 342.426 34
  497.4118 104.752 10
//