ACCESSION: MSBNK-BS-BS003686
RECORD_TITLE: Silychristin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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
//