ACCESSION: MSBNK-RIKEN-PR306668
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$SPLASH: splash10-000i-0290000000-dc4f7fc05dc78481ffd3
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  107.01431 7.0 7
  109.02956 8.0 8
  109.03719 6.0 6
  121.99638 6.0 6
  123.00409 57.0 57
  124.00732 12.0 12
  126.02116 6.0 6
  133.02728 60.0 60
  135.04456 121.0 121
  136.05113 6.0 6
  148.00888 9.0 9
  149.02051 32.0 32
  149.02779 9.0 9
  149.99023 6.0 6
  151.00136 30.0 30
  151.00868 38.0 38
  159.0097 5.0 5
  161.01749 5.0 5
  161.02562 12.0 12
  174.99756 10.0 10
  175.03246 6.0 6
  176.01259 23.0 23
  177.01534 14.0 14
  177.02989 7.0 7
  178.01355 6.0 6
  183.04343 5.0 5
  185.0589 10.0 10
  196.04126 7.0 7
  197.05067 6.0 6
  197.7271 7.0 7
  199.03879 7.0 7
  200.04584 7.0 7
  201.05595 8.0 8
  211.03304 15.0 15
  211.04329 5.0 5
  212.05186 8.0 8
  213.05267 16.0 16
  213.06276 5.0 5
  214.01572 6.0 6
  227.02412 7.0 7
  229.04974 27.0 27
  238.0162 9.0 9
  239.03249 48.0 48
  240.05241 6.0 6
  241.0484 10.0 10
  242.01123 8.0 8
  242.0304 5.0 5
  254.02667 9.0 9
  255.02586 57.0 57
  256.03061 24.0 24
  256.04172 22.0 22
  256.05179 7.0 7
  257.03796 59.0 59
  267.02701 9.0 9
  267.03891 6.0 6
  268.03018 12.0 12
  282.01099 5.0 5
  283.01526 18.0 18
  283.02512 23.0 23
  284.02966 101.0 101
  285.03894 1000.0 999
  285.06271 11.0 11
  285.62033 5.0 5
  286.04199 155.0 155
  287.04489 13.0 13
  288.03983 7.0 7
  388.88409 6.0 6
//