ACCESSION: MSBNK-Washington_State_Univ-BML00283
RECORD_TITLE: Nicergoline; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.978

CH$NAME: Nicergoline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₂₆BrN₃O₃
CH$EXACT_MASS: 483.115754
CH$SMILES: CN1CC(CC2(C1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br
CH$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
CH$LINK: CAS 27848-84-6
CH$LINK: CHEMSPIDER 4320
CH$LINK: PUBCHEM CID:4475
CH$LINK: INCHIKEY YSEXMKHXIOCEJA-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.214
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 452
MS$FOCUSED_ION: PRECURSOR_M/Z 484.1231
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0000900000-9c874fb4ff1a11d7829e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  208.1128 24 6
  220.1147 27 7
  221.1167 20 5
  249.1399 23 6
  251.1521 99 27
  267.1448 28 7
  437.0748 36 10
  452.0961 3732 999
  452.162 191 51
  452.2182 50 13
  452.2435 20 5
  452.2896 48 13
  452.3799 36 10
  452.4715 34 9
  452.5662 29 8
  452.7301 39 10
  452.7889 26 7
  452.866 41 11
  452.9389 41 11
  453.0101 22 6
  453.1078 22 6
  453.2257 21 6
  484.1161 65 17
//