ACCESSION: MSBNK-RIKEN-PR305565
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: registered in RIKEN PlaSMA

CH$NAME: Naringenin
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C₁₅H₁₂O₅
CH$EXACT_MASS: 272.256
CH$SMILES: OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.957833
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 271.06119704783

PK$SPLASH: splash10-0v4i-0930000000-9d991d81318e11b8daa1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  63.02315 18.0 18
  65.00248 36.0 36
  83.00897 11.0 11
  83.01412 42.0 42
  93.0322 109.0 109
  107.01157 233.0 233
  109.03253 9.0 9
  117.0327 8.0 8
  119.04884 603.0 602
  120.05243 43.0 43
  125.02031 17.0 17
  133.02718 11.0 11
  143.05042 13.0 13
  145.03093 9.0 9
  151.00249 1000.0 999
  152.00444 43.0 43
  152.01268 24.0 24
  153.0049 8.0 8
  161.05721 19.0 19
  165.01678 79.0 79
  177.01561 103.0 103
  177.02264 68.0 68
  178.01579 6.0 6
  178.02664 14.0 14
  184.05022 6.0 6
  185.05211 12.0 12
  185.0614 17.0 17
  186.06464 6.0 6
  187.03185 6.0 6
  187.04216 15.0 15
  201.05244 7.0 7
  227.06566 6.0 6
  227.07492 9.0 9
  253.05394 6.0 6
  271.06079 965.0 964
  271.1059 6.0 6
//