ACCESSION: MSBNK-Waters-WA002677
RECORD_TITLE: Nicergoline; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0udi-0190300000-4525a7804c48bcd4d5d9
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  124 16 16
  144 47 47
  158 16 16
  167 20 20
  168 82 82
  169 16 16
  170 71 71
  179 16 16
  181 63 63
  182 376 376
  183 51 51
  193 12 12
  194 67 67
  195 51 51
  196 137 137
  197 35 35
  198 12 12
  202 24 24
  204 31 31
  205 51 51
  206 71 71
  207 94 94
  208 376 376
  209 74 74
  210 231 231
  211 454 454
  212 71 71
  218 12 12
  219 20 20
  220 290 290
  221 380 380
  222 247 247
  223 251 251
  224 51 51
  227 12 12
  234 78 78
  235 247 247
  236 329 329
  237 98 98
  238 24 24
  249 212 212
  250 35 35
  251 999 999
  252 204 204
  253 55 55
  255 12 12
  267 74 74
  268 247 247
  269 39 39
  374 12 12
  436 16 16
  437 165 165
  438 63 63
  439 168 168
  440 39 39
  452 513 513
  453 125 125
  454 509 509
  455 137 137
  456 39 39
  458 16 16
  484 35 35
  486 31 31
//