MassBank Record: SM808902



 Flavone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM808902
RECORD_TITLE: Flavone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8089

CH$NAME: Flavone CH$NAME: 2-phenylchromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H10O2 CH$EXACT_MASS: 222.06808 CH$SMILES: O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H CH$LINK: CAS 525-82-6 CH$LINK: CHEBI 42491 CH$LINK: KEGG C15608 CH$LINK: LIPIDMAPS LMPK12110097 CH$LINK: PUBCHEM CID:10680 CH$LINK: INCHIKEY VHBFFQKBGNRLFZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10230
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.465 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.075 MS$FOCUSED_ION: PRECURSOR_M/Z 223.0754 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0090000000-fbeb1951905acd75fd95 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.66 77.0389 C6H5+ 1 77.0386 3.59 93.0334 C6H5O+ 1 93.0335 -1.26 95.0491 C6H7O+ 1 95.0491 -0.85 103.0541 C8H7+ 1 103.0542 -0.91 105.0334 C7H5O+ 1 105.0335 -1.26 105.0446 C6H5N2+ 1 105.0447 -1.21 121.0283 C7H5O2+ 1 121.0284 -0.77 129.0333 C9H5O+ 1 129.0335 -1.19 152.062 C12H8+ 1 152.0621 -0.4 165.0698 C13H9+ 1 165.0699 -0.27 167.0854 C13H11+ 1 167.0855 -0.5 177.0699 C14H9+ 1 177.0699 -0.1 178.0775 C14H10+ 1 178.0777 -0.94 179.0852 C14H11+ 1 179.0855 -2.02 223.0751 C15H11O2+ 1 223.0754 -0.97 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 65.0385 431419.6 1 77.0389 1271755.2 2 93.0334 877235.6 2 95.0491 3593363.5 8 103.0541 4051716.2 9 105.0334 774786.3 1 105.0446 448260.2 1 121.0283 11249333 26 129.0333 3044512 7 152.062 1062654.2 2 165.0698 778027.8 1 167.0854 3296157.2 7 177.0699 652523 1 178.0775 5222851.5 12 179.0852 610883.2 1 223.0751 424377600 999 //