MassBank Record: BS003847



 Silymarin 10.15 min; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003847
RECORD_TITLE: Silymarin 10.15 min; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.08)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Silymarin 10.15 min CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C25H22O10 CH$EXACT_MASS: 482.1213 CH$SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O CH$IUPAC: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1 CH$LINK: INCHIKEY SEBFKMXJBCUCAI-WAABAYLZSA-N CH$LINK: CAS 65666-07-1 CH$LINK: COMPTOX DTXSID5023580
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8824-1505.23 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 609 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0201900000-142905d2c647b791e07d PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 112.9840 40 40 116.9284 56 56 125.0252 137 137 151.0057 75 75 152.0137 79 79 179.0015 31 31 273.0412 58 58 274.0451 35 35 301.0348 182 182 302.0414 50 50 481.1158 999 999 482.1190 262 262 483.1216 40 40 503.0971 45 45 //

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