ACCESSION: MSBNK-RIKEN-PR303698
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$SPLASH: splash10-000i-0590000000-c233d1c193c82753ec11
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  68.99679 8.0 8
  69.02827 9.0 9
  91.05566 21.0 21
  95.00996 31.0 31
  95.01789 8.0 8
  107.05128 7.0 7
  119.03611 8.0 8
  119.04328 41.0 41
  119.05104 177.0 177
  120.0481 12.0 12
  121.02956 48.0 48
  122.9902 11.0 11
  123.00826 347.0 347
  124.00435 9.0 9
  124.01028 34.0 34
  131.04198 9.0 9
  145.07561 8.0 8
  146.03014 5.0 5
  147.0352 13.0 13
  151.00211 36.0 36
  157.06158 9.0 9
  157.07086 7.0 7
  165.46393 14.0 14
  168.01393 7.0 7
  169.01155 104.0 104
  169.02277 38.0 38
  170.00821 9.0 9
  170.02147 8.0 8
  185.05627 7.0 7
  185.06471 5.0 5
  195.04395 10.0 10
  195.05139 17.0 17
  199.04448 7.0 7
  200.04845 6.0 6
  213.04692 12.0 12
  213.05768 27.0 27
  217.04854 6.0 6
  223.03764 20.0 20
  227.03445 59.0 59
  228.03821 16.0 16
  231.07527 7.0 7
  236.27789 7.0 7
  241.05005 55.0 55
  242.04662 17.0 17
  245.04182 9.0 9
  259.02304 6.0 6
  259.05371 15.0 15
  259.06409 24.0 24
  265.0434 6.0 6
  269.04285 148.0 148
  270.05347 14.0 14
  271.06396 7.0 7
  287.05649 1000.0 999
  288.05191 66.0 66
  288.06339 131.0 131
  289.05615 12.0 12
//