MassBank Record: WA001649



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

ACCESSION: WA001649
RECORD_TITLE: Ergotamine; 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$NAME: Ergotamine CH$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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001i-0000090000-04828bc06812619028f3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 102 16 16 104 24 24 123 12 12 158 24 24 207 8 8 268 12 12 367 8 8 564 282 282 565 133 133 566 12 12 582 999 999 583 357 357 584 71 71 585 8 8 596 74 74 597 39 39 604 55 55 605 12 12 614 20 20 615 12 12 620 55 55 621 20 20 632 8 8 //