MassBank Record: ML005001



 naringenin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ML005001
RECORD_TITLE: naringenin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: , Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 50

CH$NAME: naringenin CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H12O5 CH$EXACT_MASS: 272.0685 CH$SMILES: O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CHEBI 142646 CH$LINK: PUBCHEM CID:932 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 907
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 10.0 min AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 273.0763 MS$FOCUSED_ION: PRECURSOR_M/Z 273.0757 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-0udi-0900000000-1b9302a4c0918c8f10b4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 88.0056 C5N2+ 1 88.0056 0.35 91.0542 C7H7+ 1 91.0542 0.04 95.0494 C6H7O+ 1 95.0491 3.14 107.0495 C7H7O+ 1 107.0491 2.98 119.0494 C8H7O+ 1 119.0491 1.84 121.0286 C7H5O2+ 1 121.0284 2.02 122.9804 CHNO6+ 1 122.9798 4.81 123.0443 C7H7O2+ 1 123.0441 1.74 124.0481 C2H8N2O4+ 1 124.0479 1.71 147.0443 C9H7O2+ 1 147.0441 1.52 148.0472 C4H8N2O4+ 1 148.0479 -4.65 151.039 C8H7O3+ 1 151.039 0.33 153.0185 C7H5O4+ 1 153.0182 1.67 154.0221 C2H6N2O6+ 1 154.022 0.67 163.0756 C10H11O2+ 1 163.0754 1.68 171.0293 C7H7O5+ 1 171.0288 2.69 189.0544 C11H9O3+ 1 189.0546 -1.22 273.0764 C15H13O5+ 1 273.0757 2.31 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 88.0056 3055640 5 91.0542 5032856 9 95.0494 4779270 9 107.0495 10425648 19 119.0494 45657164 87 121.0286 1938794 3 122.9804 1856552.4 3 123.0443 22345010 42 124.0481 1268411.6 2 147.0443 257668928 491 148.0472 2884156.2 5 151.039 5245097 10 153.0185 523958848 999 154.0221 6082166 11 163.0756 1777163 3 171.0293 1763681.6 3 189.0544 3909470.2 7 273.0764 59453772 113 //