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MassBank Record: MSBNK-RIKEN-PR302981

Maritimetin-6-O-glucoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR302981
RECORD_TITLE: Maritimetin-6-O-glucoside; 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$NAME: Maritimetin-6-O-glucoside
CH$COMPOUND_CLASS: Aurone O-glycosides
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1
CH$LINK: INCHIKEY SYRURBPRFQUYQS-RHEJLWEFSA-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 3.98575
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$SPLASH: splash10-000i-0190000000-2de04c4faf027ed91dc5
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  105.02916 7.0 7
  109.02847 6.0 6
  125.00042 6.0 6
  135.03986 5.0 5
  149.02621 14.0 14
  151.03714 7.0 7
  153.01315 16.0 16
  153.02319 43.0 43
  155.02094 12.0 12
  161.02681 60.0 60
  161.03708 13.0 13
  164.02814 6.0 6
  185.06438 14.0 14
  195.04965 11.0 11
  197.05667 7.0 7
  203.07205 7.0 7
  212.05264 9.0 9
  213.04845 8.0 8
  215.19299 7.0 7
  218.05035 8.0 8
  223.03596 9.0 9
  229.04855 14.0 14
  231.03912 5.0 5
  231.05359 11.0 11
  231.065 20.0 20
  231.07526 30.0 30
  231.08493 10.0 10
  241.03485 24.0 24
  241.05293 21.0 21
  242.05161 12.0 12
  243.05623 10.0 10
  243.07233 7.0 7
  243.17584 6.0 6
  257.05243 6.0 6
  259.04462 18.0 18
  259.05899 26.0 26
  269.00882 5.0 5
  269.03827 15.0 15
  270.05014 6.0 6
  285.0437 8.0 8
  286.97205 6.0 6
  287.02029 18.0 18
  287.05325 1000.0 999
  287.16495 8.0 8
  287.34045 5.0 5
  288.04123 45.0 45
  288.06049 178.0 178
  289.06049 31.0 31
  289.07202 21.0 21
  290.46185 5.0 5
  296.96844 12.0 12
  330.41019 9.0 9
  345.2272 5.0 5
//

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