ACCESSION: MSBNK-RIKEN-PR309321
RECORD_TITLE: Flavanone base + 3O, 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$NAME: Flavanone base + 3O, C-Hex
CH$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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 433.1119

PK$SPLASH: splash10-001i-0827900000-02b1a2754ed3694474b4
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  87.05561 18.0 107
  109.039 19.0 113
  122.03555 22.0 131
  123.04816 18.0 107
  136.01091 19.0 113
  136.01805 20.0 119
  169.09143 25.0 149
  176.0065 25.0 149
  177.63754 20.0 119
  179.02908 26.0 155
  193.04497 18.0 107
  194.05301 21.0 125
  241.0864 19.0 113
  285.07867 20.0 119
  286.07318 18.0 107
  313.06543 100.0 595
  315.09042 18.0 107
  343.07391 80.0 476
  405.58939 23.0 137
  433.09222 36.0 214
  433.10519 168.0 999
  433.14865 19.0 113
//