ACCESSION: MSBNK-RIKEN-PR302071
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$SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$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/t13-/m0/s1
CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-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 5.946617
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 273.0757499

PK$SPLASH: splash10-00kf-9400000000-9147152ef72f7ada5bf8
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.00586 70.0 70
  65.03988 66.0 66
  65.04253 30.0 30
  67.01938 33.0 33
  68.99545 138.0 138
  69.03434 228.0 228
  69.45491 31.0 31
  70.03924 53.0 53
  77.0351 66.0 66
  77.04042 38.0 38
  79.05951 41.0 41
  80.01954 52.0 52
  83.00833 27.0 27
  85.30769 31.0 31
  91.05521 1000.0 999
  92.05475 42.0 42
  92.06017 78.0 78
  97.03049 75.0 75
  116.05766 39.0 39
  118.03767 47.0 47
  119.04962 162.0 162
  125.02194 36.0 36
  128.05434 58.0 58
  147.04605 109.0 109
  151.04861 31.0 31
  152.0603 27.0 27
  152.06575 56.0 56
  152.98537 28.0 28
  153.00107 50.0 50
  153.01944 370.0 370
  154.01787 86.0 86
//