ACCESSION: MSBNK-RIKEN-PR302986
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$SPLASH: splash10-0w29-1960000000-1ef36707661ea30b362d
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  79.01756 80.0 80
  93.0345 142.0 142
  97.02994 214.0 214
  107.04 76.0 76
  107.04864 63.0 63
  121.02846 34.0 34
  123.00194 59.0 59
  123.0069 82.0 82
  125.02594 46.0 46
  125.03272 40.0 40
  127.05448 38.0 38
  129.06885 44.0 44
  129.07599 46.0 46
  130.07291 78.0 78
  130.08195 97.0 97
  133.0321 40.0 40
  136.05186 46.0 46
  137.02304 61.0 61
  137.94554 32.0 32
  139.05423 220.0 220
  147.07542 40.0 40
  148.55035 38.0 38
  150.13406 40.0 40
  151.00299 40.0 40
  153.01788 1000.0 999
  154.02499 85.0 85
  157.06107 398.0 398
  161.02586 262.0 262
  165.01973 53.0 53
  167.04568 120.0 120
  167.05434 40.0 40
  168.04042 44.0 44
  169.05544 53.0 53
  185.05858 268.0 268
  186.06158 63.0 63
  189.04616 36.0 36
  190.38834 51.0 51
  195.0464 57.0 57
  196.04753 40.0 40
  203.07037 120.0 120
  205.01715 53.0 53
  213.01123 32.0 32
  213.05414 269.0 269
  216.04408 51.0 51
  216.05618 47.0 47
  217.05205 40.0 40
  217.06168 55.0 55
  225.05293 53.0 53
  231.05045 127.0 127
  231.06479 269.0 269
  232.06958 85.0 85
  241.05165 385.0 385
  242.05724 192.0 192
  243.03171 91.0 91
  243.05408 65.0 65
  252.03268 68.0 68
  259.0636 101.0 101
  269.04361 264.0 264
  270.04764 46.0 46
  287.0535 125.0 125
  287.06653 57.0 57
  288.06787 49.0 49
//