ACCESSION: MSBNK-RIKEN-PR307563
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$SPLASH: splash10-000i-0940000000-9f19452b9f384043c682
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  65.00145 231.0 231
  66.00922 26.0 26
  79.02262 30.0 30
  95.01449 26.0 26
  108.01684 72.0 72
  108.99222 27.0 27
  109.99829 99.0 99
  115.04784 31.0 31
  117.03116 54.0 54
  118.03754 26.0 26
  118.04531 27.0 27
  119.00974 27.0 27
  119.04778 29.0 29
  121.99718 27.0 27
  130.04149 27.0 27
  132.0215 24.0 24
  132.05882 64.0 64
  135.00345 24.0 24
  136.01279 33.0 33
  136.02063 24.0 24
  136.98637 1000.0 999
  137.02454 24.0 24
  137.99017 24.0 24
  138.98524 39.0 39
  139.00227 84.0 84
  143.0565 24.0 24
  147.00945 29.0 29
  154.04646 29.0 29
  155.04655 24.0 24
  156.05624 189.0 189
  157.06354 31.0 31
  158.03987 24.0 24
  159.03542 24.0 24
  162.99724 30.0 30
  164.98083 77.0 77
  165.01642 29.0 29
  165.99228 31.0 31
  166.99626 76.0 76
  167.04547 52.0 52
  167.05344 88.0 88
  168.05327 27.0 27
  171.049 24.0 24
  182.03903 24.0 24
  183.0421 135.0 135
  183.05606 24.0 24
  184.04865 88.0 88
  185.02301 94.0 94
  185.04768 24.0 24
  185.05659 58.0 58
  185.33908 27.0 27
  186.03 314.0 314
  190.9944 24.0 24
  193.00203 27.0 27
  194.03549 24.0 24
  195.04686 24.0 24
  197.02637 26.0 26
  198.01703 29.0 29
  198.03978 27.0 27
  199.03685 77.0 77
  200.04807 246.0 246
  201.04092 30.0 30
  201.05647 27.0 27
  210.03043 53.0 53
  211.03909 163.0 163
  212.0432 292.0 292
  212.92499 24.0 24
  213.01408 26.0 26
  213.05194 37.0 37
  214.02641 24.0 24
  227.03021 194.0 194
  227.03772 72.0 72
  228.03654 23.0 23
  228.04591 60.0 60
  237.01492 26.0 26
  237.13309 27.0 27
  239.03072 91.0 91
  239.05418 45.0 45
  241.04131 34.0 34
  254.97235 27.0 27
  255.02757 69.0 69
  256.03806 27.0 27
  283.01654 49.0 49
  283.0376 30.0 30
  284.02747 76.0 76
  285.02814 24.0 24
  285.0419 24.0 24
  286.02588 26.0 26
  337.86642 24.0 24
//