ACCESSION: MSBNK-RIKEN-PR311000
RECORD_TITLE: Flavanone base +2O, 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-3

CH$NAME: Flavanone base +2O, 1MeO
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.283
CH$SMILES: O=C2C3=C(O)C=C(OC)C=C3(OC(C1=CC=C(O)C=C1)C2)
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
CH$LINK: INCHIKEY DJOJDHGQRNZXQQ-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 5.15
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 287.0922

PK$SPLASH: splash10-000i-0390000000-925965dcdc5aab57186d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  93.03307 17.0 57
  107.04939 45.0 151
  121.02845 21.0 70
  121.03358 17.0 57
  126.60931 31.0 104
  129.03175 43.0 144
  139.03447 19.0 64
  150.02272 20.0 67
  150.02899 18.0 60
  151.03836 21.0 70
  167.03262 19.0 64
  169.06209 29.0 97
  184.05943 22.0 74
  193.04524 79.0 265
  213.06429 21.0 70
  241.04388 27.0 91
  241.08838 21.0 70
  242.04143 69.0 231
  242.06052 127.0 426
  243.0806 21.0 70
  245.07439 54.0 181
  246.08574 20.0 67
  270.04324 30.0 101
  270.06125 26.0 87
  271.0564 24.0 80
  271.06967 19.0 64
  278.72705 18.0 60
  285.0592 26.0 87
  285.07925 64.0 215
  286.07422 61.0 204
  286.08862 15.0 50
  287.06589 55.0 184
  287.08841 298.0 999
  287.10202 130.0 436
//