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MassBank Record: CO000509

Vecuronium; LC-ESI-QTOF; MS2; CE:40 eV; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000509
RECORD_TITLE: Vecuronium; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0pb9-1809120000-c2bee4083e6bf7f417b3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  84.081 874.165 87
  86.0963 454.942 45
  95.0856 127.321 13
  98.0962 805.181 80
  100.1118 10000 999
  105.0708 140.014 14
  107.0862 198.637 20
  121.1014 105.167 11
  124.112 518.2 52
  133.0996 124.799 12
  135.1178 135.883 14
  140.1062 108.371 11
  142.1232 268.03 27
  143.0838 102.699 10
  145.1015 198.773 20
  147.1173 340.695 34
  149.132 277.846 28
  157.1021 116.946 12
  159.1166 261.759 26
  161.1334 272.393 27
  173.1317 120.327 12
  182.1178 369.734 37
  190.1579 171.097 17
  199.1483 135.283 14
  213.1639 168.643 17
  253.1934 378.868 38
  255.2094 381.05 38
  338.2837 4618.95 461
  356.2943 8128.153 812
  398.304 2783.913 278
  416.3136 1396.046 139
  458.3237 237.9 24
  497.407 1144.376 114
  557.428 4413.088 441
//

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