ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX
DTXSID2022048
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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
//
