ACCESSION: MSBNK-ACES_SU-AS000014
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 NEGATIVE
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 13.422300
AC$CHROMATOGRAPHY: UOA_RTI 466.3400
AC$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$FOCUSED_ION: BASE_PEAK 119.05025
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0874
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00rf-1930000000-3a06278b581f4ed27ee8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.85321 11182 10
  63.89783 10441 10
  65.03966 53923 49
  68.33223 11699 11
  69.33327 11396 10
  91.05534 98521 90
  93.03452 425266 388
  94.03799 34065 31
  117.03432 12473 11
  119.05025 1093763 999
  120.0537 78926 72
  121.02898 744974 680
  121.03058 674174 616
  122.03246 40971 37
  122.03391 41065 38
  125.28436 10918 10
  133.02907 16909 15
  133.03072 15808 14
  135.04462 441766 403
  135.04651 364820 333
  136.04788 29455 27
  136.0498 25541 23
  147.04453 53481 49
  147.04645 46564 43
  151.67175 12186 11
  159.0844 12834 12
  181.16043 23941 22
  191.10579 11040 10
  204.82553 12432 11
  214.01178 49877 46
  225.15121 17444 16
  241.08804 1012916 925
  241.21518 36711 34
  242.08972 174957 160
  242.17668 96451 88
//