MassBank Record: WA001648



 Ergotamine; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001648
RECORD_TITLE: Ergotamine; 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: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Ergotamine CH$COMPOUND_CLASS: N/A CH$FORMULA: C33H35N5O5 CH$EXACT_MASS: 581.26382 CH$SMILES: C(N4C)C(C(=O)NC(O5)(C(=O)N(C6Cc(c8)cccc8)C5(C([H])(C7)N(CC7)C6=O)O)C)C=C(C([H])41)c(c3)c(c(cc3)2)c(cn2)C1 CH$IUPAC: InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 CH$LINK: CAS 113-15-5
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 13.930 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-01q9-0041090000-95752d8b1387b87ab5f6 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 101 8 8 123 8 8 158 12 12 186 8 8 208 51 51 221 8 8 223 384 384 224 55 55 225 35 35 227 8 8 251 51 51 255 27 27 256 8 8 258 12 12 267 8 8 268 294 294 269 59 59 277 125 125 278 24 24 283 8 8 290 47 47 291 8 8 297 188 188 298 24 24 300 27 27 306 31 31 309 31 31 314 8 8 320 141 141 321 16 16 331 20 20 337 12 12 352 27 27 353 16 16 503 8 8 521 8 8 536 12 12 564 729 729 565 227 227 566 39 39 582 999 999 583 372 372 584 63 63 596 114 114 597 31 31 598 20 20 604 78 78 605 24 24 612 8 8 614 8 8 620 106 106 621 35 35 622 12 12 630 8 8 //