ACCESSION: MSBNK-ACES_SU-AS000072
RECORD_TITLE: (R,S)-Equol; LC-APCI-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-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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 13.417100
AC$CHROMATOGRAPHY: UOA_RTI 486.5300
AC$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$FOCUSED_ION: BASE_PEAK 123.04416
MS$FOCUSED_ION: PRECURSOR_M/Z 243.1017
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0ac0-0910000000-9d532fc7f9fc5be35cdb
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.03899 65729 18
  55.01816 96545 27
  67.0545 132089 36
  79.0591 372367 102
  105.0702 1991026 547
  107.04961 2414535 664
  115.05414 121835 33
  121.06513 83678 23
  123.04416 3633633 999
  133.06461 2786250 766
  137.05882 74817 21
  137.06076 69901 19
  149.05891 100718 28
  149.06087 106642 29
  213.83435 55102 15
  216.08275 85090 23
  243.10289 1628595 448
//