ACCESSION: MSBNK-Waters-WA001760
RECORD_TITLE: Vecuronium; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-004i-0090000000-0e57101a8052b9f21c70
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  100 114 114
  207 67 67
  237 39 39
  249 435 435
  279 999 999
  356 20 20
  398 12 12
  416 8 8
  430 35 35
  431 12 12
  472 8 8
  557 86 86
  558 31 31
  559 8 8
//