ACCESSION: MSBNK-RIKEN-PR306619
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$SPLASH: splash10-000i-0190100000-fed5d6665371f6656083
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  95.01196 6.0 6
  123.00774 9.0 9
  125.02379 10.0 10
  133.02521 54.0 54
  133.03278 9.0 9
  135.04042 41.0 41
  135.04605 23.0 23
  149.0224 15.0 15
  150.9969 6.0 6
  151.00421 11.0 11
  161.02605 8.0 8
  176.00717 11.0 11
  177.01927 5.0 5
  195.04501 6.0 6
  196.04752 5.0 5
  198.04126 6.0 6
  201.05055 5.0 5
  201.06483 7.0 7
  211.03853 12.0 12
  212.03992 10.0 10
  213.05122 8.0 8
  213.05975 8.0 8
  218.71814 6.0 6
  223.04085 8.0 8
  226.02426 8.0 8
  227.0323 5.0 5
  228.02582 5.0 5
  229.04567 13.0 13
  236.56007 5.0 5
  239.03639 12.0 12
  255.0312 25.0 25
  256.02606 11.0 11
  257.05545 5.0 5
  264.46313 8.0 8
  267.01974 6.0 6
  283.02985 49.0 49
  284.01987 22.0 22
  284.02942 68.0 68
  285.0386 1000.0 999
  286.04254 186.0 186
  287.03867 22.0 22
  287.05145 15.0 15
  288.04956 6.0 6
  339.92056 5.0 5
  445.07254 9.0 9
  446.08133 16.0 16
  446.22165 5.0 5
  447.09268 201.0 201
//