ACCESSION: MSBNK-Waters-WA001785
RECORD_TITLE: Bromocriptine; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-0udi-0000009000-065a95850fa686d9cd4b
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  108 12 12
  113 16 16
  136 12 12
  138 8 8
  160 8 8
  161 8 8
  183 8 8
  185 20 20
  186 8 8
  187 12 12
  190 24 24
  193 8 8
  197 8 8
  203 8 8
  216 8 8
  227 39 39
  233 12 12
  245 8 8
  254 16 16
  257 20 20
  259 12 12
  261 12 12
  271 12 12
  281 8 8
  282 8 8
  287 8 8
  295 8 8
  304 8 8
  308 16 16
  311 8 8
  315 8 8
  317 12 12
  324 149 149
  325 39 39
  329 35 35
  335 24 24
  345 8 8
  351 20 20
  396 8 8
  417 20 20
  420 12 12
  423 8 8
  424 8 8
  427 8 8
  435 8 8
  442 27 27
  459 8 8
  480 24 24
  495 16 16
  501 12 12
  506 8 8
  516 20 20
  528 8 8
  536 8 8
  537 8 8
  556 8 8
  576 16 16
  587 20 20
  595 12 12
  598 8 8
  606 12 12
  608 16 16
  609 8 8
  616 8 8
  623 8 8
  636 8 8
  637 8 8
  640 20 20
  644 8 8
  650 8 8
  652 999 999
  653 298 298
  654 827 827
  655 223 223
  656 102 102
  657 16 16
  674 51 51
  675 8 8
  684 8 8
  686 27 27
  687 12 12
  688 157 157
  689 63 63
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  691 74 74
  692 86 86
  693 67 67
  704 12 12
//