ACCESSION: MSBNK-Washington_State_Univ-BML01632
RECORD_TITLE: Trifolirhizin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.906

CH$NAME: Trifolirhizin
CH$NAME: 2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₂O₁₀
CH$EXACT_MASS: 446.121297
CH$SMILES: C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
CH$IUPAC: InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
CH$LINK: CHEMSPIDER 3682954
CH$LINK: PUBCHEM CID:4485132
CH$LINK: INCHIKEY VGSYCWGXBYZLLE-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.680
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 268
MS$FOCUSED_ION: PRECURSOR_M/Z 445.1140
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0090000000-98db68821036b0540e17
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  103.9395 28 56
  195.0437 37 75
  258.7282 31 62
  267.0233 47 95
  268.0369 496 999
  268.0544 22 44
  283.0595 222 447
  283.1053 21 42
  303.3191 31 62
//