ACCESSION: MSBNK-BAFG-CSL23111013012
RECORD_TITLE: Flavanone; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Flavanone
CH$COMPOUND_CLASS: Personal_care_product
CH$FORMULA: C₁₅H₁₂O₂
CH$EXACT_MASS: 224.0837
CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
CH$LINK: CAS 487-26-3
CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.61 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 225.091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0g29-6900000000-dc25c36c94f4125c79b0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.0229 2 61
  51.0234 1.1 33
  65.0386 32.7 999
  75.0253 0.6 18
  77.0385 21.8 666
  79.054 3 91
  91.0548 3 91
  93.0337 18 549
  101.0386 1.3 39
  102.0462 1.8 54
  103.0546 30.1 919
  119.0497 0.6 18
  121.0289 29.7 907
  128.0662 0.7 21
  129.0341 0.9 27
  131.0484 1.8 54
  147.0469 0.7 21
  151.0535 1 30
  152.0623 3.6 109
  153.0692 1.6 48
  165.0699 1.5 45
  176.0626 1.9 58
  177.0684 2.3 70
  178.0778 23.6 720
  179.0878 1.1 33
  181.0637 4.8 146
  182.073 0.5 15
  207.0832 0.7 21
//