ACCESSION: MSBNK-ACES_SU-AS000100
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 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 12.789100
AC$CHROMATOGRAPHY: UOA_RTI 453.5200
AC$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$FOCUSED_ION: BASE_PEAK 192.13855
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0654
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a4i-0490000000-1a0161824935bdde5ed7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.05533 1926263 75
  119.04979 504783 20
  128.06236 593979 23
  129.06949 385736 15
  137.02328 2516039 98
  143.0856 260770 10
  145.0282 339053 13
  152.06187 592614 23
  153.06789 624596 24
  153.07018 1342966 52
  157.06502 453508 18
  171.08017 537889 21
  181.06439 2221366 86
  184.05145 360534 14
  197.05948 257465 10
  199.07545 2737038 106
  209.05965 267536 10
  227.07095 843703 33
  237.05481 591724 23
  255.06487 25701632 999
//