ACCESSION: MSBNK-MetaboLights-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$LINK: CHEMSPIDER 907
CH$LINK: COMPTOX DTXSID50274239

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
//