ACCESSION: MSBNK-Waters-WA002678
RECORD_TITLE: Nicergoline; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0udi-0030900000-50f1995e1848f043bc40
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  144 12 12
  170 12 12
  182 63 63
  208 67 67
  209 12 12
  210 35 35
  211 74 74
  220 43 43
  221 39 39
  222 35 35
  223 43 43
  234 12 12
  235 20 20
  236 55 55
  237 12 12
  249 98 98
  250 12 12
  251 360 360
  252 63 63
  267 24 24
  268 71 71
  269 12 12
  374 39 39
  390 24 24
  437 67 67
  438 20 20
  439 71 71
  440 16 16
  452 944 944
  453 235 235
  454 999 999
  455 247 247
  456 59 59
  458 16 16
  484 55 55
  485 12 12
  486 55 55
  487 12 12
//