MassBank Record: MSBNK-RIKEN-PR305971
ACCESSION: MSBNK-RIKEN-PR305971
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: splash10-06ri-0910000000-4f7a89cecfefd7b4e249
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
63.02194 45.0 45
65.0029 74.0 74
66.00471 5.0 5
70.87411 5.0 5
80.02554 73.0 73
83.01317 67.0 67
84.0152 5.0 5
86.4189 7.0 7
93.03041 6.0 6
94.00885 7.0 7
95.01023 11.0 11
106.59607 5.0 5
107.01291 212.0 212
108.02052 687.0 686
108.09657 7.0 7
109.02293 43.0 43
111.41836 8.0 8
119.04591 13.0 13
119.05301 11.0 11
120.02266 8.0 8
122.0007 14.0 14
123.00928 15.0 15
124.01566 21.0 21
125.02332 12.0 12
130.03696 12.0 12
130.04385 10.0 10
131.0443 8.0 8
132.05814 31.0 31
136.01537 1000.0 999
137.01953 65.0 65
138.01457 6.0 6
138.02124 7.0 7
145.0338 9.0 9
149.02541 6.0 6
151.00249 304.0 304
154.03998 8.0 8
155.05171 9.0 9
156.05307 21.0 21
156.06714 13.0 13
156.07266 6.0 6
158.03459 31.0 31
159.04504 101.0 101
160.04272 15.0 15
160.04886 33.0 33
160.07042 5.0 5
164.01033 699.0 698
165.01337 40.0 40
165.02269 22.0 22
166.02048 7.0 7
167.04868 7.0 7
171.03688 6.0 6
172.05099 10.0 10
174.06256 5.0 5
174.07094 7.0 7
175.07535 118.0 118
176.08699 8.0 8
177.02011 38.0 38
181.06648 7.0 7
182.0401 7.0 7
183.04465 74.0 74
184.04753 11.0 11
184.05688 26.0 26
185.02469 6.0 6
186.03383 146.0 146
187.0408 65.0 65
187.05493 5.0 5
197.05734 19.0 19
197.06807 9.0 9
198.0686 28.0 28
199.039 44.0 44
199.07422 30.0 30
200.04318 56.0 56
200.0518 30.0 30
201.04828 21.0 21
201.05533 24.0 24
202.04677 6.0 6
202.06271 31.0 31
207.05086 6.0 6
211.03938 7.0 7
215.07225 64.0 64
216.07487 12.0 12
225.05034 28.0 28
226.05946 9.0 9
226.06689 8.0 8
227.03406 68.0 68
227.07416 9.0 9
228.0376 43.0 43
228.05173 11.0 11
229.04803 12.0 12
241.07863 7.0 7
242.05559 10.0 10
243.06148 48.0 48
243.07442 15.0 15
252.04681 9.0 9
254.70824 7.0 7
269.03302 9.0 9
269.04993 15.0 15
285.07794 25.0 25
//