ACCESSION: MSBNK-RIKEN-PR306427
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$SPLASH: splash10-014i-0900000000-26a17fc555d16725edc2
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  53.83981 10.0 10
  57.99922 10.0 10
  63.02033 12.0 12
  64.99821 21.0 21
  80.02168 11.0 11
  83.01003 19.0 19
  83.01516 47.0 47
  86.77489 10.0 10
  89.03631 12.0 12
  93.03277 16.0 16
  93.03951 10.0 10
  94.481 9.0 9
  97.02953 14.0 14
  107.01239 216.0 216
  107.05089 15.0 15
  108.01556 71.0 71
  109.01798 11.0 11
  117.03284 14.0 14
  117.03695 35.0 35
  119.0176 21.0 21
  119.04863 1000.0 999
  120.05205 100.0 100
  121.0295 33.0 33
  131.01263 11.0 11
  133.034 16.0 16
  136.01056 9.0 9
  136.02246 14.0 14
  137.01654 10.0 10
  142.04599 12.0 12
  143.04666 10.0 10
  143.05402 15.0 15
  145.02576 21.0 21
  146.03123 11.0 11
  148.01497 17.0 17
  150.99683 137.0 137
  151.0051 191.0 191
  152.00647 9.0 9
  152.01465 12.0 12
  153.01407 17.0 17
  156.05862 9.0 9
  163.03284 13.0 13
  164.00482 32.0 32
  164.01329 9.0 9
  177.00777 14.0 14
  185.05345 30.0 30
  187.03717 15.0 15
  187.04977 15.0 15
  188.03868 14.0 14
  189.05516 10.0 10
  201.05457 11.0 11
  210.06982 17.0 17
  225.05917 12.0 12
  230.71477 12.0 12
//