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MassBank Record: WA001784

Bromocriptine; LC-ESI-Q; MS; POS; 15 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001784
RECORD_TITLE: Bromocriptine; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-0pb9-0000009000-9afb1b57db8648c06eb4
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  103 8 8
  104 12 12
  113 47 47
  115 20 20
  122 35 35
  327 8 8
  328 8 8
  610 8 8
  636 16 16
  638 12 12
  654 827 827
  655 141 141
  656 999 999
  657 215 215
  658 51 51
  686 8 8
  688 16 16
  692 118 118
  693 31 31
  694 153 153
  695 47 47
  696 27 27
//

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