MassBank Record: MSBNK-RIKEN-PR305999
ACCESSION: MSBNK-RIKEN-PR305999
RECORD_TITLE: isosakuranetin; 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$NAME: isosakuranetin
CH$COMPOUND_CLASS: 4'-O-methylated flavonoids
CH$FORMULA: C16H14O5
CH$EXACT_MASS: 286.283
CH$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3
CH$LINK: INCHIKEY
HMUJXQRRKBLVOO-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.453033
AC$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$FOCUSED_ION: PRECURSOR_M/Z 285.07684714783
PK$SPLASH: splash10-0btr-0910000000-f07bc64ea852f78b7826
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
63.02309 60.0 60
65.00305 31.0 31
80.0259 78.0 78
81.02759 7.0 7
83.01226 114.0 114
94.00372 6.0 6
95.01337 17.0 17
96.01899 5.0 5
106.04017 6.0 6
107.01279 258.0 258
108.01989 851.0 850
108.53114 7.0 7
108.99155 8.0 8
109.02224 54.0 54
109.03233 7.0 7
110.0227 8.0 8
110.02897 7.0 7
119.04797 14.0 14
119.05215 7.0 7
120.02043 28.0 28
122.00046 23.0 23
123.00965 24.0 24
124.01674 15.0 15
130.04306 9.0 9
132.01906 11.0 11
132.05585 35.0 35
133.06427 11.0 11
136.01547 1000.0 999
136.96501 8.0 8
137.0184 106.0 106
138.02295 6.0 6
142.03703 8.0 8
143.04536 8.0 8
145.02931 26.0 26
146.03658 10.0 10
147.04568 6.0 6
147.078 8.0 8
151.00215 250.0 250
152.00449 14.0 14
155.05009 7.0 7
156.05727 40.0 40
157.05737 18.0 18
158.0358 38.0 38
159.04402 107.0 107
160.04997 71.0 71
161.05635 11.0 11
164.00998 639.0 638
165.01511 59.0 59
167.0432 9.0 9
167.05251 7.0 7
169.06657 9.0 9
170.0735 7.0 7
171.0489 5.0 5
174.06735 6.0 6
175.07614 66.0 66
176.07326 8.0 8
176.07936 25.0 25
177.01648 20.0 20
178.02319 5.0 5
181.07452 8.0 8
182.06892 8.0 8
182.43399 5.0 5
183.04454 60.0 60
184.05313 25.0 25
185.01784 16.0 16
186.03174 110.0 110
187.03812 77.0 77
188.05368 5.0 5
197.05637 15.0 15
197.07074 7.0 7
198.06313 26.0 26
198.07401 18.0 18
199.03848 45.0 45
199.0685 11.0 11
200.04469 114.0 114
201.05354 54.0 54
202.05672 15.0 15
202.0708 8.0 8
215.06943 61.0 61
217.07938 8.0 8
217.09703 10.0 10
225.05708 25.0 25
226.05321 8.0 8
227.03175 72.0 72
227.05237 6.0 6
228.03743 65.0 65
229.04492 6.0 6
241.05229 10.0 10
243.06593 77.0 77
244.06981 25.0 25
269.04703 38.0 38
270.04874 12.0 12
285.06769 27.0 27
285.08151 5.0 5
//