MassBank Record: WA001783



 Bromocriptine; LC-ESI-Q; MS; POS; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001783
RECORD_TITLE: Bromocriptine; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Bromocriptine CH$COMPOUND_CLASS: N/A CH$FORMULA: C32H40BrN5O5 CH$EXACT_MASS: 653.22128 CH$SMILES: [H]C(N67)(CCC7)C(N(C(CC(C)C)C6=O)1)(OC(C(C)C)(NC(=O)C(C=5)CN(C(C35)([H])Cc(c24)c(Br)nc2cccc34)C)C(=O)1)O CH$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$LINK: CAS 25614-03-3
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 15.020 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0pb9-0000009000-981e1499f7301b73e868 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 115 8 8 123 16 16 211 16 16 346 24 24 348 27 27 349 8 8 384 8 8 386 8 8 636 196 196 637 59 59 638 227 227 639 59 59 640 8 8 654 799 799 655 172 172 656 999 999 657 239 239 658 35 35 659 8 8 668 8 8 670 8 8 686 8 8 688 12 12 692 153 153 693 31 31 694 208 208 695 31 31 696 24 24 //