ACCESSION: MSBNK-RIKEN-PR309274
RECORD_TITLE: Plantaginin; 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-1

CH$NAME: Plantaginin
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C(O)=C23)C4=CC=C(O)C=C4
CH$IUPAC: InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2
CH$LINK: INCHIKEY VUGRLRAUZWGZJP-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 4.07
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 447.09328

PK$SPLASH: splash10-000t-0090700000-3229619ce6653ac78a81
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  117.03509 18.0 4
  136.98642 105.0 23
  137.98341 21.0 5
  137.98859 23.0 5
  155.04503 38.0 8
  157.07648 20.0 4
  165.00368 20.0 4
  171.05101 24.0 5
  173.05753 18.0 4
  177.99315 24.0 5
  182.04094 20.0 4
  185.02071 18.0 4
  186.0372 36.0 8
  189.04997 21.0 5
  192.00876 20.0 4
  200.04279 24.0 5
  201.05824 19.0 4
  211.04562 35.0 8
  212.04697 113.0 25
  212.42657 18.0 4
  213.38203 19.0 4
  214.02286 19.0 4
  215.06409 30.0 7
  224.70749 20.0 4
  227.03485 46.0 10
  227.04791 18.0 4
  228.03661 18.0 4
  241.3324 18.0 4
  255.01735 20.0 4
  255.03528 24.0 5
  268.0304 18.0 4
  283.02396 150.0 33
  283.94394 20.0 4
  284.03244 2347.0 517
  284.052 21.0 5
  284.97729 18.0 4
  285.01343 31.0 7
  285.03772 1947.0 429
  285.52487 20.0 4
  286.03851 116.0 26
  286.04727 108.0 24
  287.03537 39.0 9
  302.2233 20.0 4
  318.99326 27.0 6
  348.93243 18.0 4
  352.79361 31.0 7
  431.51788 18.0 4
  439.26297 20.0 4
  447.09198 4538.0 999
//