ACCESSION: MSBNK-RIKEN-PR306376
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$SPLASH: splash10-0uk9-0940000000-13d157ab8f116acd360d
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  65.00204 8.0 8
  83.00831 6.0 6
  93.03253 48.0 48
  94.0362 7.0 7
  107.01494 75.0 75
  108.99248 6.0 6
  119.04806 341.0 341
  120.04757 19.0 19
  120.05237 40.0 40
  125.02223 25.0 25
  137.01862 9.0 9
  145.0262 17.0 17
  151.00238 1000.0 999
  151.04413 6.0 6
  152.00487 101.0 101
  157.06625 7.0 7
  158.86865 8.0 8
  161.06303 8.0 8
  164.01207 27.0 27
  165.01642 57.0 57
  165.02544 10.0 10
  166.01915 9.0 9
  175.0 34.0 34
  176.00691 6.0 6
  177.01804 112.0 112
  178.01817 23.0 23
  185.05664 5.0 5
  185.06404 9.0 9
  193.01035 32.0 32
  193.01868 13.0 13
  199.06709 7.0 7
  219.02533 7.0 7
  227.07025 33.0 33
  228.07249 6.0 6
  229.04695 16.0 16
  238.40472 7.0 7
  271.05954 681.0 680
  271.08255 5.0 5
  272.05966 132.0 132
  272.08652 6.0 6
  273.05743 15.0 15
  273.06967 16.0 16
  313.06882 8.0 8
//