MassBank Record: MSBNK-RIKEN-PR306127
ACCESSION: MSBNK-RIKEN-PR306127
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-0970400000-575e86f0b4f20d4e312e
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
107.01082 6.0 6
108.01334 5.0 5
109.02234 5.0 5
123.00528 53.0 53
124.01006 9.0 9
126.02484 7.0 7
134.03419 23.0 23
134.45522 5.0 5
135.0433 647.0 646
135.12971 7.0 7
136.04744 43.0 43
137.0202 7.0 7
137.0461 13.0 13
143.33626 5.0 5
149.99477 12.0 12
151.00145 763.0 762
151.9985 24.0 24
152.00603 41.0 41
152.01221 16.0 16
153.00922 8.0 8
161.02402 11.0 11
164.00851 5.0 5
165.01762 7.0 7
166.67021 6.0 6
167.03421 7.0 7
169.00963 16.0 16
170.01202 12.0 12
183.03479 6.0 6
195.03952 6.0 6
202.06117 7.0 7
230.03955 7.0 7
240.03181 6.0 6
241.04724 25.0 25
241.05836 5.0 5
242.05626 13.0 13
255.03171 6.0 6
260.17349 8.0 8
269.04541 157.0 157
270.05173 14.0 14
283.42892 6.0 6
284.02039 7.0 7
285.03677 18.0 18
285.04544 7.0 7
286.03809 5.0 5
286.05011 15.0 15
286.94412 9.0 9
287.05441 1000.0 999
287.13065 13.0 13
288.05719 178.0 178
288.66302 5.0 5
289.05829 23.0 23
289.45004 6.0 6
293.91898 5.0 5
313.04742 8.0 8
313.05801 16.0 16
314.06024 6.0 6
357.80035 6.0 6
394.78299 8.0 8
431.08829 31.0 31
431.10403 57.0 57
432.10583 8.0 8
442.3591 6.0 6
447.08414 5.0 5
447.11438 5.0 5
449.10858 777.0 776
//