ACCESSION: MSBNK-RIKEN-PR307586
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$SMILES: OCC1OC(OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.071683
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 447.09328504783

PK$SPLASH: splash10-0019-0950000000-637c4bea28ac3da14ede
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  64.99989 248.0 248
  66.00405 35.0 35
  67.00777 24.0 24
  69.99902 24.0 24
  82.00318 24.0 24
  89.00136 28.0 28
  95.01214 31.0 31
  108.99399 55.0 55
  109.99988 107.0 107
  116.02284 48.0 48
  117.03201 51.0 51
  119.04791 39.0 39
  121.99385 31.0 31
  123.01389 76.0 76
  130.04103 51.0 51
  132.01804 24.0 24
  133.02411 40.0 40
  136.98624 1000.0 999
  137.0218 59.0 59
  137.99326 29.0 29
  138.00044 25.0 25
  138.0238 24.0 24
  138.99835 56.0 56
  140.00993 29.0 29
  143.0361 54.0 54
  143.04965 121.0 121
  144.05959 48.0 48
  145.02502 28.0 28
  146.03139 24.0 24
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  156.04623 40.0 40
  156.05899 31.0 31
  157.06099 27.0 27
  158.0376 91.0 91
  160.03917 24.0 24
  160.05223 36.0 36
  163.0032 24.0 24
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  165.98906 114.0 114
  166.00797 25.0 25
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  171.04121 66.0 66
  171.04854 24.0 24
  173.05423 51.0 51
  177.98734 27.0 27
  182.03217 32.0 32
  183.04605 298.0 298
  184.01692 25.0 25
  184.05043 198.0 198
  185.02156 84.0 84
  185.03467 24.0 24
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  186.06477 51.0 51
  187.03398 79.0 79
  187.04697 29.0 29
  195.03406 36.0 36
  195.04301 31.0 31
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  211.03714 315.0 315
  211.05226 23.0 23
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  214.03452 40.0 40
  227.03014 87.0 87
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  284.03354 103.0 103
  284.05371 24.0 24
  285.03162 147.0 147
  285.04263 54.0 54
//