ACCESSION: MSBNK-Waters-WA001961
RECORD_TITLE: Buclizine; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Buclizine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₃₃ClN₂
CH$EXACT_MASS: 432.23323
CH$SMILES: C(C3)N(CCN(Cc(c4)ccc(c4)C(C)(C)C)3)C(c(c2)cccc2)c(c1)ccc(c1)Cl
CH$IUPAC: InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
CH$LINK: CAS 82-95-1
CH$LINK: INCHIKEY MOYGZHXDRJNJEP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0022694

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 18.310 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$SPLASH: splash10-0f89-0080900000-0a02674492e35b68f47c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  106 20 20
  147 31 31
  167 16 16
  201 987 987
  202 137 137
  203 329 329
  204 39 39
  231 188 188
  232 27 27
  233 51 51
  234 8 8
  235 8 8
  288 8 8
  397 35 35
  398 8 8
  399 12 12
  433 999 999
  434 317 317
  435 376 376
  436 102 102
  437 12 12
//