ACCESSION: MSBNK-Waters-WA001782
RECORD_TITLE: Bromocriptine; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0pbj-0003009000-a378f4467c5c127329e8
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  113 51 51
  115 27 27
  211 27 27
  286 8 8
  288 12 12
  291 184 184
  292 20 20
  300 8 8
  301 63 63
  302 8 8
  303 98 98
  304 12 12
  305 24 24
  329 12 12
  331 8 8
  339 12 12
  346 349 349
  347 31 31
  348 345 345
  349 35 35
  383 133 133
  384 86 86
  385 180 180
  386 102 102
  387 12 12
  392 8 8
  426 121 121
  427 16 16
  428 137 137
  429 20 20
  556 47 47
  557 27 27
  593 8 8
  611 8 8
  636 392 392
  637 86 86
  638 501 501
  639 106 106
  640 27 27
  641 8 8
  654 823 823
  655 27 27
  656 999 999
  657 208 208
  658 35 35
  659 12 12
  668 12 12
  670 12 12
  686 8 8
  692 157 157
  693 27 27
  694 219 219
  695 39 39
  696 20 20
  697 8 8
//