ACCESSION: MSBNK-Washington_State_Univ-BML00292
RECORD_TITLE: Nicergoline; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-0udi-0020900000-74bbb24a581c2bfb117e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  167.0693 33 9
  182.0959 103 28
  208.1068 54 15
  210.1188 29 8
  211.1241 119 32
  220.1127 41 11
  221.1067 84 23
  222.1121 39 11
  222.1272 22 6
  223.1258 22 6
  234.1226 55 15
  235.1197 54 15
  236.1263 126 34
  249.1387 113 31
  251.1534 410 112
  267.1452 34 9
  268.1623 29 8
  421.0617 21 6
  437.0728 147 40
  452.0943 3659 999
  452.1633 126 34
  452.2036 54 15
  452.2352 50 14
  452.2791 53 14
  452.3546 25 7
  452.3973 36 10
  452.5266 47 13
  452.5704 32 9
  452.693 45 12
  452.7682 22 6
  452.8147 23 6
  452.8564 44 12
  452.8931 32 9
  452.9738 33 9
  453.1047 27 7
  453.2534 24 7
  453.4517 24 7
  453.6085 20 5
  484.1213 57 16
//