ACCESSION: MSBNK-RIKEN-PR309311
RECORD_TITLE: Flavanone base + 5O; 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$NAME: Flavanone base + 5O
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₅H₁₂O₇
CH$EXACT_MASS: 304.254
CH$SMILES: O=C2C3=C(O)C=C(O)C=C3(OC(C=1C=CC(O)=C(O)C=1)C2(O))
CH$IUPAC: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H
CH$LINK: INCHIKEY CXQWRCVTCMQVQX-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 4.27
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 303.0498

PK$SPLASH: splash10-004r-0940000000-4a53383a6dbea40f4f44
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  123.04346 28.0 113
  124.01144 25.0 101
  125.02303 247.0 999
  137.02522 19.0 77
  149.02168 18.0 73
  152.01204 18.0 73
  153.02148 36.0 146
  161.03032 18.0 73
  173.06013 20.0 81
  175.03685 19.0 77
  175.04355 26.0 105
  177.0069 24.0 97
  177.01521 83.0 336
  177.02354 20.0 81
  179.01981 20.0 81
  181.01077 39.0 158
  189.05142 22.0 89
  193.05513 21.0 85
  201.01389 18.0 73
  217.05049 25.0 101
  226.02434 19.0 77
  241.05548 20.0 81
  242.05586 34.0 138
  275.05954 18.0 73
  276.05838 23.0 93
  284.96295 18.0 73
  285.03531 88.0 356
  285.0448 54.0 218
  286.03891 58.0 235
  303.0491 20.0 81
//