ACCESSION: MSBNK-RIKEN-PR311005
RECORD_TITLE: Flavanone C-Hex; 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-3

CH$NAME: Flavanone C-Hex
CH$COMPOUND_CLASS: Flavanone C-glycosides
CH$FORMULA: C₂₁H₂₂O₁₀
CH$EXACT_MASS: 434.397
CH$SMILES: O=C2C=3C(O)=CC(O)=C(C=3(OC(C1=CC=C(O)C=C1)C2))C4OC(CO)C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2
CH$LINK: INCHIKEY VPQWOQSQAVBHEV-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 3.04
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 435.1302

PK$SPLASH: splash10-00kr-0297200000-67814f030cc07246de75
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  137.02034 20.0 190
  175.02579 18.0 171
  178.08374 21.0 200
  182.98125 18.0 171
  189.05161 25.0 238
  195.091 17.0 162
  207.13838 20.0 190
  224.07307 20.0 190
  229.12427 38.0 362
  239.06128 20.0 190
  240.10754 29.0 276
  241.08951 18.0 171
  241.103 24.0 228
  251.07944 25.0 238
  253.06479 30.0 285
  254.59999 19.0 181
  255.07549 24.0 228
  267.06409 18.0 171
  269.08157 37.0 352
  273.07104 20.0 190
  273.08435 17.0 162
  274.0795 21.0 200
  287.08356 20.0 190
  288.09741 21.0 200
  295.09814 58.0 552
  297.07419 17.0 162
  298.08405 18.0 171
  307.01498 18.0 171
  315.0871 34.0 323
  323.09564 19.0 181
  325.10986 23.0 219
  335.09003 65.0 618
  341.11133 49.0 466
  371.10339 18.0 171
  375.07068 22.0 209
  381.09897 17.0 162
  389.07724 19.0 181
  389.12241 105.0 999
  390.13589 22.0 209
  391.12003 25.0 238
  399.11194 18.0 171
  417.13373 48.0 457
  420.18149 20.0 190
  435.12344 20.0 190
  435.13956 59.0 561
//