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MassBank Record: MSBNK-RIKEN-PR309324

Flavanol base + 5O; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR309324
RECORD_TITLE: Flavanol 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-2

CH$NAME: Flavanol base + 5O
CH$COMPOUND_CLASS: Flavanol O-glycosides
CH$FORMULA: C15H14O7
CH$EXACT_MASS: 306.27
CH$SMILES: OC3=CC(O)=C2C(OC(C1=CC(O)=C(O)C(O)=C1)C(O)C2)=C3
CH$IUPAC: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2
CH$LINK: INCHIKEY XMOCLSLCDHWDHP-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 2.49
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 305.0649

PK$SPLASH: splash10-0a4i-0904000000-3b29db684a3d7f12ce9d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  109.02595 21.0 37
  111.04317 90.0 161
  123.00736 39.0 70
  123.04383 22.0 39
  125.02337 225.0 401
  126.02299 25.0 45
  135.04298 18.0 32
  137.01837 106.0 189
  137.0248 79.0 141
  139.03163 18.0 32
  153.00887 18.0 32
  154.02065 20.0 36
  160.60748 27.0 48
  161.02847 43.0 77
  164.03389 20.0 36
  165.01503 61.0 109
  165.02473 19.0 34
  166.02065 20.0 36
  167.03352 70.0 125
  173.0549 46.0 82
  177.04745 23.0 41
  179.03091 41.0 73
  181.05023 21.0 37
  192.29019 23.0 41
  199.05981 18.0 32
  202.05634 21.0 37
  219.06607 21.0 37
  221.05084 40.0 71
  261.0751 19.0 34
  305.0423 21.0 37
  305.06766 560.0 999
//

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