MassBank Record: WA001785



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

ACCESSION: 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: 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 NEGATIVE 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: splash10-0udi-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 63 690 290 290 691 74 74 692 86 86 693 67 67 704 12 12 //