ACCESSION: MSBNK-BS-BS003851
RECORD_TITLE: Silymarin 10.03 min; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.08)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Silymarin 10.03 min
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.1213
CH$SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
CH$IUPAC: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
CH$LINK: CAS 65666-07-1
CH$LINK: COMPTOX DTXSID5023580
CH$LINK: INCHIKEY SEBFKMXJBCUCAI-WAABAYLZSA-N
CH$LINK: PUBCHEM CID:1548994

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 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8825-1505.23
AC$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 601.8 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0312900000-861e8864b057b8c27e2a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  112.9859 54 54
  116.9290 97 97
  124.0169 37 37
  125.0252 149 149
  151.0053 60 60
  152.0126 99 99
  179.0000 31 31
  229.0517 26 26
  255.0302 37 37
  257.0471 30 30
  273.0393 110 110
  284.0332 34 34
  301.0353 244 244
  302.0388 57 57
  453.1230 31 31
  481.1168 999 999
  482.1198 240 240
  483.1213 48 48
  503.0953 53 53
//