ACCESSION: MSBNK-Waters-WA002676
RECORD_TITLE: Nicergoline; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-0fl9-0390000000-6506d9fcbde490c074ee
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  106 16 16
  108 12 12
  124 24 24
  131 12 12
  141 20 20
  144 94 94
  145 24 24
  154 12 12
  155 12 12
  156 24 24
  157 12 12
  158 67 67
  159 12 12
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  165 20 20
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  167 168 168
  168 435 435
  169 106 106
  170 161 161
  171 27 27
  172 16 16
  174 12 12
  179 51 51
  180 39 39
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  183 145 145
  184 59 59
  186 31 31
  188 12 12
  192 31 31
  193 78 78
  194 188 188
  195 270 270
  196 458 458
  197 102 102
  198 35 35
  199 20 20
  202 47 47
  204 78 78
  205 223 223
  206 262 262
  207 325 325
  208 607 607
  209 196 196
  210 349 349
  211 752 752
  212 106 106
  213 16 16
  215 12 12
  218 63 63
  219 82 82
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  223 392 392
  224 94 94
  225 27 27
  227 20 20
  233 16 16
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  235 838 838
  236 611 611
  237 282 282
  238 51 51
  239 20 20
  240 12 12
  248 12 12
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  455 24 24
  456 16 16
  484 20 20
  486 20 20
//