MassBank Record: MSBNK-RIKEN-PR306628
ACCESSION: MSBNK-RIKEN-PR306628
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-0290000000-701195684513dc8bab2f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
109.02746 5.0 5
121.02576 5.0 5
123.00762 34.0 34
123.01563 6.0 6
125.01527 5.0 5
125.02437 7.0 7
132.01796 5.0 5
133.02599 47.0 47
133.03172 24.0 24
135.00697 5.0 5
135.04424 138.0 138
136.04588 15.0 15
138.35928 5.0 5
149.02458 22.0 22
149.9883 6.0 6
149.99527 13.0 13
150.9975 8.0 8
151.00591 38.0 38
152.00389 7.0 7
161.02158 14.0 14
171.04314 6.0 6
175.0388 9.0 9
176.00906 19.0 19
177.01617 25.0 25
183.03966 5.0 5
187.03918 6.0 6
191.03146 6.0 6
195.04353 9.0 9
211.03772 11.0 11
212.03943 15.0 15
212.04716 19.0 19
213.05074 10.0 10
215.0233 12.0 12
224.04391 10.0 10
226.02618 6.0 6
227.02669 9.0 9
228.04433 15.0 15
228.98653 6.0 6
229.05571 11.0 11
241.05096 11.0 11
241.06544 6.0 6
255.02748 66.0 66
255.0455 8.0 8
256.03186 51.0 51
257.03229 27.0 27
257.0499 18.0 18
262.0162 8.0 8
266.02063 8.0 8
268.0079 8.0 8
282.01245 10.0 10
283.02258 23.0 23
284.02765 34.0 34
285.03903 1000.0 999
286.04407 197.0 197
287.0325 14.0 14
288.04269 6.0 6
288.05154 5.0 5
//