ACCESSION: MSBNK-ACES_SU-AS000211
RECORD_TITLE: (R,S)-Equol; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: (R,S)-Equol
CH$NAME: 3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CH$COMPOUND_CLASS: Benzopyrans; Flavonoids; Isoflavones
CH$FORMULA: C₁₅H₁₄O₃
CH$EXACT_MASS: 242.0943
CH$SMILES: OC1=CC=C(C=C1)C2COC3=CC(O)=CC=C3C2
CH$IUPAC: InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.437100
AC$CHROMATOGRAPHY: UOA_RTI 467.1900
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 119.05060
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0875
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00r6-2930000000-66812e0fa17a017afc0c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0397 6531177 31
  91.05545 32382976 156
  93.03462 75322112 362
  119.04868 55341568 266
  119.0506 207607808 999
  121.02986 153618176 739
  133.0295 3190091 15
  135.04526 76105216 366
  147.04575 9759232 47
  214.05891 3605330 17
  241.08714 180398336 868
//