ACCESSION: MSBNK-ACES_SU-AS000042
RECORD_TITLE: Daidzein; 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$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Phytoestrogens; Benzopyrans; Chromones; Flavonoids; Isoflavones
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.0579
CH$SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

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 12.792000
AC$CHROMATOGRAPHY: UOA_RTI 430.1500
AC$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$FOCUSED_ION: BASE_PEAK 253.05067
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0udi-0190000000-ec7c2465b625ecaf6f6a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.01895 453169 63
  117.03496 151896 21
  132.02185 445580 62
  133.02924 179146 25
  135.00856 116970 16
  156.01283 60019 8
  167.0502 60503 8
  180.05855 127013 18
  195.04514 255546 36
  208.0531 185035 26
  209.05981 83168 12
  214.07892 83986 12
  223.03955 275987 38
  224.04863 142331 20
  225.0555 80560 11
  252.04256 88777 12
  253.05067 7191142 999
  254.05399 1133738 157
  255.05673 65728 9
  255.23062 421810 59
  255.2361 394511 55
//