MassBank Record: WA001758



 Vecuronium; LC-ESI-Q; MS; POS; 60 V, 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001758
RECORD_TITLE: Vecuronium; LC-ESI-Q; MS; POS; 60 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Vecuronium CH$COMPOUND_CLASS: N/A CH$FORMULA: C34H57BrN2O4 CH$EXACT_MASS: 636.35017 CH$SMILES: C([N+1]1(C(C2)C(C(C3)(C)C([H])2C(C6)([H])C(C(C4(C6)[H])(CC(N(C5)CCCC5)C(C4)OC(C)=O)C)([H])C3)OC(C)=O)C)CCCC1 CH$IUPAC: InChI=1S/C34H57N2O4.BrH/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;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1 CH$LINK: CAS 50700-72-6
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 11.800 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udi-0901000000-ff44d08f4dd0ae5cb462 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 100 999 999 101 67 67 105 63 63 107 86 86 108 8 8 109 43 43 110 8 8 117 12 12 119 51 51 121 39 39 123 20 20 124 74 74 125 8 8 126 27 27 129 8 8 131 27 27 133 35 35 135 24 24 137 8 8 138 39 39 142 8 8 143 16 16 145 31 31 147 27 27 149 20 20 157 16 16 159 27 27 161 47 47 163 8 8 171 16 16 173 24 24 175 8 8 185 8 8 187 8 8 197 8 8 199 8 8 211 8 8 213 16 16 253 12 12 271 8 8 300 12 12 340 39 39 341 12 12 356 176 176 357 43 43 358 8 8 398 39 39 399 8 8 557 137 137 558 51 51 560 8 8 //