ACCESSION: MSBNK-Waters-WA001759
RECORD_TITLE: Vecuronium; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Vecuronium
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₄H₅₇N₂O₄⁺
CH$EXACT_MASS: 557.43183
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/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$LINK: INCHIKEY BGSZAXLLHYERSY-XQIGCQGXSA-N
CH$LINK: CAS 50700-72-6
CH$LINK: PUBCHEM CID:39765
CH$LINK: COMPTOX DTXSID1044146

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 11.800 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0udi-0913010000-65b56b0b56ef4533aa55
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  100 999 999
  101 67 67
  105 8 8
  107 24 24
  109 8 8
  121 8 8
  124 8 8
  135 8 8
  142 12 12
  147 8 8
  149 12 12
  161 16 16
  170 8 8
  173 12 12
  179 8 8
  186 12 12
  207 47 47
  213 8 8
  249 137 137
  253 12 12
  271 20 20
  279 16 16
  332 12 12
  340 20 20
  356 239 239
  357 59 59
  358 12 12
  398 82 82
  399 24 24
  400 12 12
  416 8 8
  430 55 55
  431 16 16
  557 102 102
  558 39 39
  559 8 8
//