ACCESSION: MSBNK-BAFG-CSL23111013010
RECORD_TITLE: Flavanone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fb9-9400000000-bd4e7478cbbf0e230df0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  37.0072 0.8 33
  38.0147 0.8 33
  39.0226 4.4 183
  50.0155 1.3 54
  51.0226 6.5 271
  53.002 0.4 16
  63.0242 0.7 29
  65.0384 12.5 522
  74.0138 0.6 25
  75.0228 1.1 45
  77.0383 23.9 999
  79.0549 0.6 25
  91.0543 0.7 29
  93.0328 1.2 50
  102.0462 1.6 66
  103.0535 2.9 121
  115.0545 0.9 37
  121.0291 0.7 29
  126.0471 0.9 37
  127.0531 0.7 29
  128.0603 0.4 16
  139.0528 0.7 29
  150.0477 2.3 96
  151.054 5 208
  152.0621 5.2 217
  163.0549 0.7 29
  176.0619 5.3 221
  177.0685 1.3 54
  178.0727 0.7 29
//