MassBank Record: BS003686



 Silychristin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003686
RECORD_TITLE: Silychristin; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$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$FOCUSED_ION: PRECURSOR_M/Z 481.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0917700000-5933de30c7285a663ccc PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 125.0254 999 999 151.0059 173 173 152.0143 182 182 178.9984 455 455 256.0702 164 164 297.0824 185 185 308.0670 164 164 325.0721 521 521 326.0792 209 209 337.0735 248 248 355.0854 199 199 389.1091 205 205 407.1169 232 232 419.1107 234 234 423.1084 308 308 433.0928 197 197 435.1094 274 274 453.1133 174 174 463.1045 152 152 //

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