MassBank Record: MSBNK-RIKEN-PR302981
ACCESSION: MSBNK-RIKEN-PR302981
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-0190000000-2de04c4faf027ed91dc5
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
105.02916 7.0 7
109.02847 6.0 6
125.00042 6.0 6
135.03986 5.0 5
149.02621 14.0 14
151.03714 7.0 7
153.01315 16.0 16
153.02319 43.0 43
155.02094 12.0 12
161.02681 60.0 60
161.03708 13.0 13
164.02814 6.0 6
185.06438 14.0 14
195.04965 11.0 11
197.05667 7.0 7
203.07205 7.0 7
212.05264 9.0 9
213.04845 8.0 8
215.19299 7.0 7
218.05035 8.0 8
223.03596 9.0 9
229.04855 14.0 14
231.03912 5.0 5
231.05359 11.0 11
231.065 20.0 20
231.07526 30.0 30
231.08493 10.0 10
241.03485 24.0 24
241.05293 21.0 21
242.05161 12.0 12
243.05623 10.0 10
243.07233 7.0 7
243.17584 6.0 6
257.05243 6.0 6
259.04462 18.0 18
259.05899 26.0 26
269.00882 5.0 5
269.03827 15.0 15
270.05014 6.0 6
285.0437 8.0 8
286.97205 6.0 6
287.02029 18.0 18
287.05325 1000.0 999
287.16495 8.0 8
287.34045 5.0 5
288.04123 45.0 45
288.06049 178.0 178
289.06049 31.0 31
289.07202 21.0 21
290.46185 5.0 5
296.96844 12.0 12
330.41019 9.0 9
345.2272 5.0 5
//