ACCESSION: MSBNK-BAFG-CSL23111013020
RECORD_TITLE: Flavanone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00fr-3900000000-2576693479b41a6da4ef
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0226 1.2 18
  51.0233 1 15
  65.0385 20.6 316
  77.0388 13 199
  79.0534 2.6 39
  91.0545 2.9 44
  93.0335 15.7 241
  101.0384 1.1 16
  102.0461 0.8 12
  103.0543 28.3 434
  105.0336 0.9 13
  107.0485 0.7 10
  119.0483 0.8 12
  121.0284 65 999
  129.0341 0.9 13
  131.0487 12.1 185
  147.0425 4.4 67
  152.0627 2.2 33
  153.071 1.6 24
  165.069 1.6 24
  176.0626 1 15
  177.0725 2.5 38
  178.078 19.6 301
  179.0851 11.3 173
  181.0659 4.6 70
  182.0702 0.9 13
  207.08 2.9 44
  210.0677 9.4 144
  225.0901 3.8 58
//