MassBank Record: WA002615



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

ACCESSION: WA002615
RECORD_TITLE: Ouabain; 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$NAME: Ouabain CH$COMPOUND_CLASS: N/A CH$FORMULA: C29H44O12 CH$EXACT_MASS: 584.28328 CH$SMILES: C(C2(O)3)CC(C2(CC(O)C([H])(C(CO)46)C3(CCC(CC(CC6O)OC(O5)C(O)C(O)C(C(C)5)O)4O)[H])C)C(C1)=CC(=O)O1 CH$IUPAC: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26+,27-,28+,29-/m0/s1 CH$LINK: CAS 630-60-4
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 10.740 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: splash10-000i-0308893000-dbbeb532cd6702298b0b PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 100 43 43 111 86 86 120 20 20 122 286 286 123 20 20 129 55 55 130 12 12 157 39 39 183 20 20 193 12 12 231 20 20 299 20 20 319 16 16 337 184 184 349 16 16 351 12 12 353 16 16 355 223 223 367 98 98 368 12 12 369 90 90 370 35 35 371 16 16 373 219 219 374 35 35 385 325 325 386 59 59 396 12 12 403 588 588 404 59 59 421 176 176 422 47 47 439 364 364 440 47 47 444 12 12 477 12 12 480 12 12 495 51 51 513 31 31 531 16 16 532 24 24 549 35 35 550 20 20 567 35 35 585 999 999 586 215 215 587 16 16 607 110 110 608 35 35 623 274 274 624 55 55 625 12 12 //