ACCESSION: MSBNK-RIKEN-PR306421
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: registered in RIKEN PlaSMA

CH$NAME: Naringenin-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₂O₁₀
CH$EXACT_MASS: 434.397
CH$SMILES: OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$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 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 4.5225
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 433.11402044783

PK$SPLASH: splash10-0uk9-0940000000-6c83671038d1830ad57d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  64.99827 7.0 7
  65.01055 6.0 6
  93.03184 36.0 36
  105.54256 6.0 6
  107.01209 75.0 75
  116.47002 8.0 8
  119.04785 260.0 260
  119.51281 5.0 5
  121.05386 5.0 5
  125.02206 27.0 27
  131.02034 8.0 8
  135.00751 7.0 7
  148.65292 8.0 8
  149.01486 5.0 5
  151.00186 1000.0 999
  151.88576 5.0 5
  152.00545 62.0 62
  152.01064 21.0 21
  153.01605 6.0 6
  157.83694 8.0 8
  164.00912 11.0 11
  164.01576 10.0 10
  165.01648 32.0 32
  166.01562 11.0 11
  174.99561 5.0 5
  175.00505 17.0 17
  177.01727 174.0 174
  178.02194 7.0 7
  179.03488 16.0 16
  180.02858 8.0 8
  185.0551 15.0 15
  187.03787 6.0 6
  188.05836 7.0 7
  189.01244 5.0 5
  192.10419 7.0 7
  193.0127 19.0 19
  205.01338 11.0 11
  208.0515 6.0 6
  219.03108 6.0 6
  227.06651 20.0 20
  241.05934 6.0 6
  249.05864 6.0 6
  270.04788 8.0 8
  271.05008 138.0 138
  271.06021 553.0 552
  272.06464 81.0 81
  273.07318 14.0 14
  285.0813 6.0 6
  295.0618 7.0 7
  313.06967 7.0 7
//