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MassBank Record: PR310999

Flavanone base + 6O; LC-ESI-QTOF; MS2

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

ACCESSION: PR310999
RECORD_TITLE: Flavanone base + 6O; 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: Annotation level-3

CH$NAME: Flavanone base + 6O
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C15H12O8
CH$EXACT_MASS: 320.253
CH$SMILES: O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC(O)=C(O)C(O)=C1)C2(O))
CH$IUPAC: InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H
CH$LINK: INCHIKEY KJXSIXMJHKAJOD-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 3.65
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 321.0615

PK$SPLASH: splash10-0umj-0943000000-5e59f5606dee36834cb5
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  76.97361 17.0 23
  90.25761 17.0 23
  109.0277 40.0 55
  115.05606 17.0 23
  121.02879 80.0 109
  127.03907 26.0 35
  127.37576 20.0 27
  128.06953 17.0 23
  139.03769 144.0 196
  139.04831 27.0 37
  140.03577 39.0 53
  140.04541 19.0 26
  145.06534 23.0 31
  147.04752 18.0 25
  149.02397 610.0 831
  149.03578 30.0 41
  150.02373 49.0 67
  150.03461 44.0 60
  151.04135 17.0 23
  152.03189 18.0 25
  153.01837 625.0 852
  155.02298 22.0 30
  155.05354 20.0 27
  163.03436 21.0 29
  166.02463 38.0 52
  167.03183 39.0 53
  173.06041 43.0 59
  173.07216 45.0 61
  177.02094 18.0 25
  179.03191 18.0 25
  183.03854 20.0 27
  193.05392 17.0 23
  194.9906 20.0 27
  195.00366 17.0 23
  195.02744 247.0 337
  200.04811 25.0 34
  201.05553 37.0 50
  214.02296 20.0 27
  219.02104 25.0 34
  219.03229 18.0 25
  219.04195 25.0 34
  220.03598 23.0 31
  229.00798 19.0 26
  229.05144 165.0 225
  239.03078 20.0 27
  240.14154 18.0 25
  247.02759 22.0 30
  247.063 79.0 108
  247.07822 26.0 35
  248.0643 20.0 27
  257.04117 59.0 80
  261.02362 18.0 25
  261.0426 20.0 27
  262.0296 18.0 25
  274.02396 18.0 25
  275.05542 305.0 416
  275.07321 56.0 76
  275.24475 18.0 25
  276.05716 37.0 50
  303.03992 93.0 127
  303.05145 206.0 281
  304.05057 18.0 25
  304.06931 24.0 33
  321.06314 733.0 999
//

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