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MassBank Record: PR306404

Naringenin-7-O-glucoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR306404
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-SA NC
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$SPLASH: splash10-014i-1900000000-153550c82bd27f2f9b22
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  63.02189 11.0 11
  65.00141 92.0 92
  80.02159 23.0 23
  83.01215 64.0 64
  93.03385 33.0 33
  93.03733 76.0 76
  107.01067 204.0 204
  108.01673 13.0 13
  109.03057 15.0 15
  116.05509 14.0 14
  117.03367 29.0 29
  119.04742 1000.0 999
  120.05255 119.0 119
  121.05627 32.0 32
  129.04065 10.0 10
  130.03906 15.0 15
  131.0114 11.0 11
  132.31401 10.0 10
  136.01585 14.0 14
  142.03368 13.0 13
  143.05161 11.0 11
  145.02692 43.0 43
  146.03609 10.0 10
  151.00165 251.0 251
  152.00766 23.0 23
  153.01764 13.0 13
  157.06308 10.0 10
  159.08778 11.0 11
  161.06194 35.0 35
  165.01985 23.0 23
  177.01912 85.0 85
  180.0536 13.0 13
  182.06033 10.0 10
  185.06554 24.0 24
  187.04028 117.0 117
  199.07155 23.0 23
  209.0563 10.0 10
  224.04301 12.0 12
  230.84286 10.0 10
//

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