ACCESSION: MSBNK-Univ_Connecticut-CO000507
RECORD_TITLE: Vecuronium; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-0000090000-cd687d0e7ce4ae357aff
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
557.4271 10000 999
//