MassBank Record: BS003684



 Silychristin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003684
RECORD_TITLE: Silychristin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2014.01.04)
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$NAME: Silychristin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C25H22O10 CH$EXACT_MASS: 482.1213 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[C@@]2([H])[C@@]([H])(C3=C(O2)C(=C(C(=C3[H])[C@]4([H])[C@]([H])(C(=O)C5=C(C(=C(C(=C5O4)[H])O[H])[H])O[H])O[H])[H])O[H])C(O[H])([H])[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 CH$LINK: INCHIKEY BMLIIPOXVWESJG-LMBCONBSSA-N CH$LINK: CAS 33889-69-9 CH$LINK: COMPTOX DTXSID50187512
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.23 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 447 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 481.1148 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0102900000-b3f2102c3bf48075b2ad PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 125.0255 358 358 179.0011 141 141 325.0750 459 459 326.0763 96 96 337.0719 227 227 355.0848 460 460 356.0867 99 99 407.1182 133 133 419.1149 187 187 423.1119 101 101 433.0951 376 376 434.1005 214 214 435.1099 172 172 436.1158 91 91 437.1284 111 111 451.1063 536 536 452.1133 120 120 453.1195 318 318 463.1084 390 390 464.1084 149 149 481.1148 999 999 482.1194 347 347 //

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