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MassBank Record: PR311002

Flavanone base + 3O, 1MeO; LC-ESI-QTOF; MS2

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

ACCESSION: PR311002
RECORD_TITLE: Flavanone base + 3O, 1MeO; 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: Annotation level-2

CH$NAME: Flavanone base + 3O, 1MeO
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C16H14O6
CH$EXACT_MASS: 302.282
CH$SMILES: O=C2C3=C(O)C=C(O)C=C3(OC(C=1C=CC(OC)=C(O)C=1)C2)
CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
CH$LINK: INCHIKEY AIONOLUJZLIMTK-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.04
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 303.0867

PK$SPLASH: splash10-0udi-0907000000-82323e366e4a82869e5a
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  93.03244 53.0 34
  97.02725 35.0 22
  117.03029 49.0 31
  117.04243 28.0 18
  118.02842 21.0 13
  118.03655 25.0 16
  123.04311 20.0 13
  124.05551 24.0 15
  131.04807 27.0 17
  145.02542 213.0 135
  146.03769 23.0 15
  149.05829 21.0 13
  151.03088 20.0 13
  151.04195 25.0 16
  151.08347 22.0 14
  152.99603 20.0 13
  153.00909 124.0 78
  153.0192 640.0 405
  153.03223 30.0 19
  154.02077 55.0 35
  154.03429 25.0 16
  177.00476 22.0 14
  177.05521 425.0 269
  179.02803 25.0 16
  179.03761 24.0 15
  183.05522 18.0 11
  191.05246 29.0 18
  250.10646 24.0 15
  259.0636 21.0 13
  270.03949 19.0 12
  286.05106 17.0 11
  302.07181 28.0 18
  302.08234 17.0 11
  302.73013 33.0 21
  303.08615 1580.0 999
//

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