ACCESSION: MSBNK-Waters-WA001781
RECORD_TITLE: Bromocriptine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Bromocriptine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₄₀BrN₅O₅
CH$EXACT_MASS: 653.22128
CH$SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
CH$IUPAC: InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
CH$LINK: CAS 25614-03-3
CH$LINK: INCHIKEY OZVBMTJYIDMWIL-AYFBDAFISA-N
CH$LINK: COMPTOX DTXSID1022687

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 15.020 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 60 V

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

PK$SPLASH: splash10-0f6t-0029002000-91c72f252d0cac91f19c
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  113 39 39
  115 24 24
  138 8 8
  152 12 12
  181 43 43
  183 8 8
  193 8 8
  206 16 16
  207 192 192
  208 20 20
  209 59 59
  210 8 8
  211 59 59
  212 20 20
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  222 43 43
  223 16 16
  224 20 20
  238 8 8
  249 27 27
  258 8 8
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  271 20 20
  272 16 16
  275 35 35
  276 8 8
  277 39 39
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  291 686 686
  292 86 86
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  299 20 20
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  303 874 874
  304 90 90
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  306 24 24
  308 8 8
  309 16 16
  315 16 16
  316 8 8
  317 12 12
  318 12 12
  319 12 12
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  349 106 106
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  376 8 8
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  695 24 24
  696 24 24
//