ACCESSION: MSBNK-RIKEN-PR310949
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: Annotation level-1

CH$NAME: Plantaginin
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C(O)=C23)C4=CC=C(O)C=C4
CH$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 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 4.07
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 449.10784

PK$SPLASH: splash10-000i-0090100000-4e3af0fb82ee802b8a3b
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  85.02827 41.0 3
  119.04269 40.0 3
  119.04955 20.0 1
  123.0108 19.0 1
  123.01496 45.0 3
  124.00999 17.0 1
  124.01673 19.0 1
  135.03925 17.0 1
  145.05103 21.0 1
  169.00713 43.0 3
  169.01503 20.0 1
  181.17972 21.0 1
  182.47989 40.0 3
  192.09721 17.0 1
  209.62527 18.0 1
  227.04025 27.0 2
  241.05255 109.0 8
  250.76479 18.0 1
  255.48451 22.0 2
  258.03473 29.0 2
  269.03027 19.0 1
  269.04135 50.0 3
  269.05289 85.0 6
  270.03323 20.0 1
  285.92197 17.0 1
  286.20224 17.0 1
  286.79977 22.0 2
  286.92734 31.0 2
  286.99207 27.0 2
  287.02094 57.0 4
  287.05667 14483.0 999
  287.09402 49.0 3
  287.98422 17.0 1
  288.00751 18.0 1
  288.06006 2592.0 179
  288.40372 21.0 1
  289.06171 145.0 10
  289.07941 40.0 3
  290.06903 18.0 1
  293.40604 17.0 1
  297.40195 30.0 2
  323.53967 25.0 2
  330.95425 17.0 1
  346.5282 20.0 1
  348.944 26.0 2
  349.04095 19.0 1
  394.14383 24.0 2
  449.11157 2486.0 171
//