ACCESSION: MSBNK-RIKEN-PR302025
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$SPLASH: splash10-0fr6-9600000000-e93c570b42b5467b6922
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.03852 40.0 40
  65.0387 187.0 187
  67.02117 54.0 54
  68.99229 42.0 42
  68.99936 71.0 71
  69.0317 103.0 103
  69.0408 28.0 28
  77.03587 49.0 49
  77.04212 26.0 26
  79.017 96.0 96
  81.02368 37.0 37
  83.01521 91.0 91
  91.05473 1000.0 999
  92.05661 76.0 76
  92.99519 133.0 133
  95.04517 71.0 71
  95.05196 56.0 56
  97.01384 40.0 40
  97.02773 170.0 170
  105.07309 39.0 39
  107.05178 28.0 28
  109.02879 56.0 56
  115.02258 39.0 39
  118.37674 28.0 28
  119.03419 40.0 40
  119.04774 356.0 356
  119.05603 59.0 59
  123.04749 77.0 77
  124.13832 35.0 35
  133.05664 49.0 49
  139.06056 39.0 39
  147.04631 31.0 31
  151.05272 28.0 28
  152.9675 42.0 42
  153.01587 448.0 448
  153.02148 244.0 244
  153.0314 42.0 42
//