ACCESSION: MSBNK-RIKEN-PR306382
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$SPLASH: splash10-014i-0900000000-de2558a9c6faaaa79a4e
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  63.02031 7.0 7
  63.02514 15.0 15
  64.99655 7.0 7
  65.0034 46.0 46
  69.03305 10.0 10
  83.01218 58.0 58
  84.01345 7.0 7
  91.01564 6.0 6
  93.03139 17.0 17
  93.0405 6.0 6
  100.07212 8.0 8
  102.20374 7.0 7
  103.01876 10.0 10
  107.01204 199.0 199
  107.04666 9.0 9
  108.01895 51.0 51
  108.02564 22.0 22
  108.48816 6.0 6
  109.03054 19.0 19
  117.03368 24.0 24
  119.01478 6.0 6
  119.04871 1000.0 999
  120.04942 72.0 72
  120.06095 26.0 26
  121.03038 11.0 11
  121.07552 8.0 8
  125.02376 10.0 10
  128.91003 6.0 6
  131.01251 6.0 6
  132.01143 7.0 7
  135.00079 6.0 6
  136.01282 24.0 24
  137.02052 14.0 14
  143.05125 14.0 14
  145.02847 26.0 26
  146.03139 6.0 6
  147.04486 7.0 7
  150.02022 6.0 6
  151.00162 228.0 228
  152.00209 45.0 45
  152.01215 8.0 8
  152.50761 6.0 6
  153.00163 12.0 12
  157.05853 16.0 16
  158.03568 6.0 6
  158.06601 6.0 6
  159.04228 9.0 9
  161.05617 35.0 35
  163.00011 12.0 12
  164.00594 9.0 9
  165.02382 12.0 12
  167.04738 7.0 7
  174.9978 15.0 15
  177.01767 14.0 14
  178.0229 10.0 10
  181.0672 9.0 9
  183.04268 6.0 6
  185.05937 31.0 31
  187.0377 14.0 14
  187.04306 25.0 25
  188.05083 6.0 6
  391.02512 7.0 7
//