MassBank Record: CO000509



 Vecuronium; LC-ESI-QTOF; MS2; CE:40 eV; [M]+ 
Mass Spectrum
Chemical Structure


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$SMILES: C(C6([H])[H])(C(C([H])([H])N(C6([H])[H])(C(C([H])([H])1)([H])C([H])(C(C([H])([H])[H])(C([H])([H])5)C1([H])C([H])(C4([H])[H])C(C([H])([H])5)([H])C(C(C([H])([H])4)3[H])(C([H])([H])[H])C([H])([H])C(C(OC(=O)C([H])([H])[H])([H])C3([H])[H])([H])N(C([H])([H])2)C([H])([H])C(C([H])([H])C2([H])[H])([H])[H])OC(=O)C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H] CH$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$LINK: PUBCHEM CID:39765
AC$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 //