MassBank Record: MSBNK-BAFG-CSL23111013016
ACCESSION: MSBNK-BAFG-CSL23111013016
RECORD_TITLE: Flavanone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-00or-9700000000-d555ea8f951dd87f30d7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
37.0069 0.6 20
38.0164 0.6 20
39.0228 3.5 119
51.0234 2.2 75
65.0386 28.2 964
75.0232 0.9 30
77.0382 29.2 999
79.0547 1.8 61
91.054 2.6 88
93.0332 8 273
101.0387 1.5 51
102.0455 1.9 65
103.0541 14.7 502
115.0553 0.6 20
121.0301 10.3 352
128.0638 0.9 30
129.0337 0.5 17
131.0477 0.4 13
150.0451 0.4 13
151.0524 2.7 92
152.0618 8.6 294
153.0685 1 34
163.0558 0.5 17
165.0695 0.7 23
176.0614 4.6 157
177.0694 3.4 116
178.0766 11.8 403
181.0646 2 68
//