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MassBank Record: MSBNK-RIKEN-PR306653

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-PR306653
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$SMILES: OCC1OC(OC2=C(O)C3=C(C=C2)C(=O)C(O3)=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY SYRURBPRFQUYQS-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 3.996333
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$SPLASH: splash10-001i-0910000000-e5c5866ed40f9fe840a3
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  78.04354 19.0 19
  79.05776 73.0 73
  92.0189 25.0 25
  94.00729 41.0 41
  94.92448 25.0 25
  95.00772 17.0 17
  105.0311 95.0 95
  106.00415 38.0 38
  107.04662 35.0 35
  108.01513 22.0 22
  109.02956 23.0 23
  120.02083 25.0 25
  121.0261 18.0 18
  122.00083 16.0 16
  123.00142 84.0 84
  123.01005 52.0 52
  127.04731 25.0 25
  130.04185 20.0 20
  131.04767 31.0 31
  132.01878 75.0 75
  133.02803 1000.0 999
  134.03281 151.0 151
  135.03343 35.0 35
  135.04456 442.0 442
  136.04324 18.0 18
  139.04247 19.0 19
  143.05388 27.0 27
  147.00822 18.0 18
  148.01816 53.0 53
  149.02118 99.0 99
  150.02679 52.0 52
  150.99556 51.0 51
  151.00633 52.0 52
  153.03908 21.0 21
  155.0473 18.0 18
  156.01794 18.0 18
  156.04901 20.0 20
  157.0291 18.0 18
  159.02948 18.0 18
  161.01698 38.0 38
  161.08417 16.0 16
  165.36981 27.0 27
  167.03835 54.0 54
  167.05405 19.0 19
  173.0592 40.0 40
  174.02675 18.0 18
  176.00679 44.0 44
  176.02031 26.0 26
  182.03471 25.0 25
  183.03911 44.0 44
  185.06145 18.0 18
  186.06636 23.0 23
  198.0266 56.0 56
  199.03477 85.0 85
  202.05348 38.0 38
  211.0356 46.0 46
  211.04434 17.0 17
  212.04303 37.0 37
  227.03204 38.0 38
  230.04636 18.0 18
  239.02945 57.0 57
  240.0412 25.0 25
  241.04114 21.0 21
  242.01262 31.0 31
  255.03215 66.0 66
  256.03442 41.0 41
  257.03702 36.0 36
  268.03583 20.0 20
  283.07935 19.0 19
  285.02686 17.0 17
//

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