MassBank Record: MSBNK-RIKEN-PR306103
ACCESSION: MSBNK-RIKEN-PR306103
RECORD_TITLE: Okanin-4'-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$NAME: Okanin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C21H22O11
CH$EXACT_MASS: 450.396
CH$SMILES: OCC1OC(OC2=C(O)C(O)=C(C=C2)C(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2
CH$LINK: INCHIKEY
XGEYXJDOVMEJNG-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.082684
AC$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$FOCUSED_ION: PRECURSOR_M/Z 449.10893504783
PK$SPLASH: splash10-000i-0970400000-f56fcb7552d56b495cf7
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
59.07441 5.0 5
66.52853 5.0 5
79.01591 5.0 5
95.01041 8.0 8
107.00965 18.0 18
123.00143 21.0 21
123.00799 30.0 30
124.00856 6.0 6
125.02502 5.0 5
134.03528 22.0 22
135.04277 737.0 736
136.04472 30.0 30
136.05113 25.0 25
137.02477 13.0 13
137.05029 5.0 5
149.99496 14.0 14
150.00168 6.0 6
151.00221 741.0 740
151.06476 8.0 8
152.00673 52.0 52
153.00021 6.0 6
154.9615 5.0 5
161.02754 16.0 16
165.01485 5.0 5
167.99927 9.0 9
169.01167 42.0 42
173.06013 6.0 6
176.14014 5.0 5
191.39499 12.0 12
193.01636 9.0 9
195.04745 8.0 8
214.29269 6.0 6
224.11441 5.0 5
225.05713 7.0 7
225.06909 6.0 6
229.0535 15.0 15
236.54178 6.0 6
239.04401 6.0 6
240.03935 12.0 12
241.04391 17.0 17
243.0567 11.0 11
266.07599 7.0 7
268.03864 9.0 9
269.04218 156.0 156
270.04501 44.0 44
272.01886 12.0 12
272.03799 5.0 5
272.06174 6.0 6
273.04089 7.0 7
278.03949 6.0 6
284.02582 5.0 5
285.04562 28.0 28
286.04895 28.0 28
287.0542 1000.0 999
287.73288 5.0 5
288.05725 174.0 174
289.05389 34.0 34
313.04922 37.0 37
313.06473 12.0 12
314.93967 5.0 5
389.01111 5.0 5
421.78198 6.0 6
431.06775 7.0 7
431.09894 113.0 113
448.10101 6.0 6
449.10886 814.0 813
//