ACCESSION: MSBNK-BS-BS003847
RECORD_TITLE: Silymarin 10.15 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$NAME: Silymarin 10.15 min
CH$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 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8824-1505.23
AC$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 609 sec

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

PK$SPLASH: splash10-001i-0201900000-142905d2c647b791e07d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  112.9840 40 40
  116.9284 56 56
  125.0252 137 137
  151.0057 75 75
  152.0137 79 79
  179.0015 31 31
  273.0412 58 58
  274.0451 35 35
  301.0348 182 182
  302.0414 50 50
  481.1158 999 999
  482.1190 262 262
  483.1216 40 40
  503.0971 45 45
//