ACCESSION: MSBNK-RIKEN-PR303706
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$SPLASH: splash10-00kr-0790000000-ac3eb894f41b275f7bcd
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  78.21901 6.0 6
  91.05709 42.0 42
  92.9579 6.0 6
  95.00915 17.0 17
  95.01624 21.0 21
  97.02687 13.0 13
  99.04844 6.0 6
  119.04878 292.0 292
  120.05151 27.0 27
  121.0125 7.0 7
  121.02734 50.0 50
  121.0355 5.0 5
  122.03285 18.0 18
  123.00822 391.0 391
  124.01162 19.0 19
  125.00871 9.0 9
  126.00743 10.0 10
  131.04633 15.0 15
  134.25946 6.0 6
  141.01645 10.0 10
  145.02354 10.0 10
  145.04266 8.0 8
  150.99464 9.0 9
  151.00433 26.0 26
  153.54115 5.0 5
  157.05811 19.0 19
  157.06471 20.0 20
  158.0576 6.0 6
  167.04881 9.0 9
  167.59921 5.0 5
  168.99692 8.0 8
  169.01038 139.0 139
  169.01839 41.0 41
  170.01315 15.0 15
  171.03722 23.0 23
  173.05786 5.0 5
  174.3546 5.0 5
  185.04813 9.0 9
  185.06012 14.0 14
  195.04366 13.0 13
  197.06483 8.0 8
  199.03506 16.0 16
  201.0479 6.0 6
  204.84776 6.0 6
  213.05528 26.0 26
  221.84753 6.0 6
  223.04388 9.0 9
  227.03371 59.0 59
  241.04916 75.0 75
  242.05389 14.0 14
  254.48251 8.0 8
  258.04922 5.0 5
  258.06552 6.0 6
  259.06546 13.0 13
  269.04346 135.0 135
  270.03531 6.0 6
  270.05515 6.0 6
  286.04346 5.0 5
  287.02454 13.0 13
  287.05435 1000.0 999
  288.0463 25.0 25
  288.05743 113.0 113
  288.07175 29.0 29
  289.05704 17.0 17
  289.07297 18.0 18
  300.61389 11.0 11
  307.32654 7.0 7
  317.25177 5.0 5
//