ACCESSION: MSBNK-RIKEN-PR311003
RECORD_TITLE: Naringenin-7-O-glucoside; 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$NAME: Naringenin-7-O-glucoside
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₂₁H₂₂O₁₀
CH$EXACT_MASS: 434.397
CH$SMILES: O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C2=CC=C(O)C=C2)C3)
CH$IUPAC: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2
CH$LINK: INCHIKEY DLIKSSGEMUFQOK-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 4.52
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 435.12857

PK$SPLASH: splash10-00di-0490000000-3decd5e9ef6b63f3d739
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  85.0276 33.0 8
  119.04698 58.0 14
  145.05753 18.0 4
  147.04297 515.0 121
  148.04906 20.0 5
  151.02693 37.0 9
  152.98853 22.0 5
  153.00275 50.0 12
  153.01886 1476.0 348
  154.01892 123.0 29
  155.02089 17.0 4
  157.22789 28.0 7
  162.98724 18.0 4
  179.03052 33.0 8
  206.20244 27.0 6
  231.06873 29.0 7
  236.9532 17.0 4
  271.68549 17.0 4
  271.92831 17.0 4
  273.02652 20.0 5
  273.07571 4242.0 999
  273.12836 18.0 4
  274.05029 43.0 10
  274.06671 127.0 30
  274.08105 433.0 102
  274.10559 40.0 9
  275.07639 118.0 28
  277.68442 17.0 4
  285.06525 42.0 10
  315.09293 20.0 5
  339.07465 19.0 4
  381.10043 33.0 8
  399.11563 23.0 5
  400.10605 25.0 6
  435.01822 21.0 5
  435.09811 20.0 5
  435.12787 125.0 29
  435.14435 109.0 26
//