ACCESSION: MSBNK-Waters-WA002680
RECORD_TITLE: Nicergoline; 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$NAME: Nicergoline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₂₆BrN₃O₃
CH$EXACT_MASS: 483.11575
CH$SMILES: C(C(OC)41)([H])(N(C)CC(COC(=O)c(c5)cc(Br)cn5)C4)Cc(c3)c(c2n(C)3)c1ccc2
CH$IUPAC: InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1
CH$LINK: CAS 27848-84-6
CH$LINK: INCHIKEY YSEXMKHXIOCEJA-FVFQAYNVSA-N
CH$LINK: COMPTOX DTXSID7045607

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 15.440 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$SPLASH: splash10-0udi-0000900000-123bf0ae35cbb17beb65
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  374 71 71
  375 16 16
  390 27 27
  452 928 928
  453 235 235
  454 999 999
  455 251 251
  456 43 43
  470 16 16
  472 20 20
  484 200 200
  485 47 47
  486 212 212
  487 51 51
//