ACCESSION: MSBNK-RIKEN-PR302961
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$SPLASH: splash10-000i-0290000000-a7ab224502db69a2854b
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  93.92982 6.0 6
  105.03197 6.0 6
  106.03912 8.0 8
  125.01862 6.0 6
  135.05249 7.0 7
  151.00302 8.0 8
  152.91133 5.0 5
  153.01813 137.0 137
  154.01669 7.0 7
  157.06544 6.0 6
  161.00662 6.0 6
  161.02255 91.0 91
  162.02835 13.0 13
  163.91463 7.0 7
  177.02425 12.0 12
  182.32828 8.0 8
  185.05971 12.0 12
  186.06956 6.0 6
  189.05672 6.0 6
  198.07806 6.0 6
  203.0799 7.0 7
  213.05768 10.0 10
  213.0705 6.0 6
  217.04649 9.0 9
  231.06116 25.0 25
  232.06944 8.0 8
  233.07761 6.0 6
  241.03566 6.0 6
  241.05203 83.0 83
  242.04576 6.0 6
  251.03894 5.0 5
  254.83574 5.0 5
  257.03983 6.0 6
  258.36499 7.0 7
  260.2821 5.0 5
  263.12723 5.0 5
  263.96179 7.0 7
  269.04266 23.0 23
  269.05713 29.0 29
  286.0462 7.0 7
  286.97629 8.0 8
  287.01465 40.0 40
  287.05579 1000.0 999
  288.0213 5.0 5
  288.03735 13.0 13
  288.05643 172.0 172
  288.44751 5.0 5
  289.06296 38.0 38
  293.65198 6.0 6
//