ACCESSION: MSBNK-RIKEN-PR306398
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$SPLASH: splash10-0uk9-0930000000-5501ae1fdaea01f5c6db
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  64.99991 6.0 6
  66.52589 8.0 8
  83.01166 8.0 8
  87.21247 5.0 5
  93.03198 54.0 54
  94.04023 5.0 5
  107.01259 45.0 45
  119.04871 343.0 343
  120.05 21.0 21
  120.05752 8.0 8
  121.0184 5.0 5
  121.02782 13.0 13
  125.02281 28.0 28
  125.02898 12.0 12
  131.015 6.0 6
  145.02319 6.0 6
  149.02037 5.0 5
  150.78407 7.0 7
  151.00168 1000.0 999
  151.03229 6.0 6
  152.00047 41.0 41
  152.0079 51.0 51
  153.00941 15.0 15
  157.6123 6.0 6
  164.01317 36.0 36
  165.01732 43.0 43
  165.02357 14.0 14
  172.97464 6.0 6
  174.99878 26.0 26
  175.00563 20.0 20
  177.0154 112.0 112
  177.02394 32.0 32
  178.01738 5.0 5
  185.05432 12.0 12
  187.0412 6.0 6
  187.06148 8.0 8
  193.0164 30.0 30
  193.0242 7.0 7
  202.0582 6.0 6
  221.7946 5.0 5
  227.06908 40.0 40
  228.06802 5.0 5
  266.06732 6.0 6
  268.03033 5.0 5
  269.03378 7.0 7
  271.05795 670.0 669
  272.06055 101.0 101
  272.07486 9.0 9
  274.07159 7.0 7
  295.05893 5.0 5
  313.07263 5.0 5
  325.8143 5.0 5
//