ACCESSION: MSBNK-RIKEN-PR306648
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$SPLASH: splash10-000i-0290000000-02a73734f0194139aa09
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  105.03311 5.0 5
  106.00815 5.0 5
  123.00485 26.0 26
  123.04408 8.0 8
  132.01552 7.0 7
  132.02267 8.0 8
  133.02669 52.0 52
  134.03186 17.0 17
  135.04488 160.0 160
  136.04646 23.0 23
  149.01122 5.0 5
  149.02403 26.0 26
  149.99583 7.0 7
  150.99304 9.0 9
  151.00693 30.0 30
  153.26918 10.0 10
  159.04381 6.0 6
  161.02597 15.0 15
  162.57182 5.0 5
  176.00781 18.0 18
  177.01418 29.0 29
  183.04222 5.0 5
  185.05673 6.0 6
  195.04274 15.0 15
  197.05363 5.0 5
  199.0312 14.0 14
  201.05115 5.0 5
  211.04033 8.0 8
  212.96783 5.0 5
  213.05785 16.0 16
  214.02235 10.0 10
  226.02649 7.0 7
  227.04189 9.0 9
  228.02832 5.0 5
  229.0451 12.0 12
  229.05855 5.0 5
  239.02144 8.0 8
  240.04504 9.0 9
  241.05211 16.0 16
  255.02875 72.0 72
  256.03253 38.0 38
  257.04196 36.0 36
  258.57709 5.0 5
  267.02844 16.0 16
  268.03229 13.0 13
  268.04474 8.0 8
  270.00745 8.0 8
  283.01791 19.0 19
  284.03064 51.0 51
  285.04007 1000.0 999
  286.04034 183.0 183
  287.04971 19.0 19
//