ACCESSION: MSBNK-Washington_State_Univ-BML00301
RECORD_TITLE: Nicergoline; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 251
MS$FOCUSED_ION: PRECURSOR_M/Z 484.1231
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0kg9-0290100000-1f269604de685e689f9a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  144.0775 40 106
  152.063 25 66
  153.0674 34 90
  168.0822 55 146
  170.0947 90 238
  171.9744 21 56
  181.0918 27 72
  182.095 196 519
  183.9378 22 58
  193.0871 29 77
  194.0941 73 193
  195.0834 33 87
  195.1004 29 77
  196.0954 107 284
  201.9494 27 72
  205.0898 74 196
  206.0904 61 162
  207.0968 162 429
  208.1099 165 437
  209.1119 44 117
  209.5796 23 61
  210.1055 22 58
  210.1226 75 199
  211.1218 297 787
  219.0896 25 66
  219.1019 42 111
  220.1083 263 697
  221.1058 285 755
  221.1397 25 66
  222.115 137 363
  223.1234 118 313
  234.1088 60 159
  235.1202 372 986
  236.1305 250 662
  236.1704 21 56
  249.1366 109 289
  249.1488 40 106
  250.1445 39 103
  251.1538 377 999
  253.1339 42 111
  267.146 76 201
  268.1571 131 347
  436.0379 32 85
  436.0647 32 85
  437.0767 109 289
  452.0984 241 639
//