ACCESSION: MSBNK-RIKEN-PR310997
RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: Naringenin
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₅H₁₂O₅
CH$EXACT_MASS: 272.256
CH$SMILES: OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O
CH$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: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.95
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 273.07575

PK$SPLASH: splash10-0fk9-0970000000-07b1f0353b0b9ba50ccf
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  67.01393 17.0 2
  67.02012 18.0 2
  68.95403 35.0 4
  68.99469 20.0 2
  79.01549 21.0 2
  91.04803 55.0 6
  91.05454 193.0 20
  92.05991 33.0 3
  92.50246 17.0 2
  95.04691 23.0 2
  97.03178 30.0 3
  107.03867 31.0 3
  107.04964 84.0 9
  107.05824 45.0 5
  111.0043 23.0 2
  111.01067 61.0 6
  113.05816 43.0 5
  119.04788 888.0 93
  119.75818 20.0 2
  120.04624 41.0 4
  120.05067 111.0 12
  121.05808 50.0 5
  123.03745 26.0 3
  123.04546 104.0 11
  125.02003 21.0 2
  125.02849 18.0 2
  129.06789 42.0 4
  129.2099 21.0 2
  142.25076 52.0 5
  147.01007 45.0 5
  147.02657 77.0 8
  147.04248 3422.0 359
  148.04262 235.0 25
  148.05211 143.0 15
  149.09712 28.0 3
  149.51154 18.0 2
  151.03427 37.0 4
  151.04672 27.0 3
  152.98123 17.0 2
  153.01683 5937.0 623
  153.07471 21.0 2
  153.48018 17.0 2
  154.02014 408.0 43
  155.03404 76.0 8
  155.13289 18.0 2
  156.02797 17.0 2
  156.39819 21.0 2
  158.17786 22.0 2
  158.58418 23.0 2
  159.0381 30.0 3
  165.06833 41.0 4
  165.95326 18.0 2
  167.0403 22.0 2
  171.05005 31.0 3
  172.757 25.0 3
  179.0274 33.0 3
  180.03481 24.0 3
  186.82944 26.0 3
  189.05367 45.0 5
  189.06143 105.0 11
  189.06969 25.0 3
  190.04807 23.0 2
  190.06084 18.0 2
  191.02489 33.0 3
  194.33681 42.0 4
  227.56743 33.0 3
  231.06647 27.0 3
  232.07262 25.0 3
  237.05342 21.0 2
  237.75233 69.0 7
  251.28137 17.0 2
  255.05107 26.0 3
  255.06767 22.0 2
  256.0553 20.0 2
  260.30103 27.0 3
  271.17056 19.0 2
  272.18561 17.0 2
  272.79974 30.0 3
  272.86145 27.0 3
  273.01849 32.0 3
  273.03494 54.0 6
  273.04523 50.0 5
  273.0759 9518.0 999
  273.12161 74.0 8
//