ACCESSION: MSBNK-BS-BS003684
RECORD_TITLE: Silychristin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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
//