ACCESSION: MSBNK-RIKEN-PR303690
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: registered in RIKEN PlaSMA

CH$NAME: Plantaginin
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$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/t14-,17-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY VUGRLRAUZWGZJP-IAAKTDFRSA-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 4.0737
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 449.1078379

PK$SPLASH: splash10-000i-0590000000-c8dc360e377255b8d3fc
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  61.00687 5.0 5
  69.03649 5.0 5
  85.03261 6.0 6
  95.0126 34.0 34
  119.04918 197.0 197
  121.02685 22.0 22
  121.06593 5.0 5
  122.02849 14.0 14
  122.97938 5.0 5
  122.99201 12.0 12
  123.00774 324.0 324
  124.01482 24.0 24
  125.01418 5.0 5
  139.06058 5.0 5
  151.00421 35.0 35
  156.35638 5.0 5
  157.05797 9.0 9
  157.07076 10.0 10
  161.05531 10.0 10
  166.35614 9.0 9
  167.00075 6.0 6
  167.05124 6.0 6
  168.01393 6.0 6
  169.00772 40.0 40
  169.01666 119.0 119
  186.07224 5.0 5
  200.30782 5.0 5
  200.8992 5.0 5
  207.69466 7.0 7
  213.05702 15.0 15
  214.31424 7.0 7
  223.03593 54.0 54
  227.02303 7.0 7
  227.03375 33.0 33
  241.04677 40.0 40
  241.06145 9.0 9
  242.05727 14.0 14
  259.05444 8.0 8
  269.02377 7.0 7
  269.04398 64.0 64
  269.0549 30.0 30
  270.04126 8.0 8
  274.22156 7.0 7
  286.0553 9.0 9
  286.98108 9.0 9
  287.0564 1000.0 999
  287.13992 8.0 8
  288.02679 6.0 6
  288.0614 156.0 156
  289.06149 34.0 34
//