ACCESSION: MSBNK-BS-BS003682
RECORD_TITLE: Silychristin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: CAS 33889-69-9
CH$LINK: COMPTOX DTXSID50187512
CH$LINK: INCHIKEY BMLIIPOXVWESJG-LMBCONBSSA-N
CH$LINK: PUBCHEM CID:441764

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 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8813-1505.23
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0000900001-48cf84c0af35a3eedb03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  451.1073 12 12
  481.1178 999 999
  482.1208 215 215
  483.1240 35 35
  549.1050 35 35
  550.1063 11 11
  617.0966 8 8
  666.0243 20 20
  963.2394 119 119
  964.2443 57 57
  965.2468 20 20
//