MassBank Record: MSBNK-RIKEN-PR310941
ACCESSION: MSBNK-RIKEN-PR310941
RECORD_TITLE: 7,4'-Dihydroxyflavone; 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: Annotation level-3
CH$NAME: 7,4'-Dihydroxyflavone
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.241
CH$SMILES: O=C1C=C(OC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
CH$LINK: INCHIKEY
LCAWNFIFMLXZPQ-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 +3.00 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$CHROMATOGRAPHY: RETENTION_TIME 7.37
AC$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$FOCUSED_ION: PRECURSOR_M/Z 255.06519
PK$SPLASH: splash10-0a4i-0190000000-c352a35ab65044b0c2ee
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
67.01731 386.0 7
68.38005 20.0 0
68.99295 68.0 1
68.99921 85.0 2
69.0312 33.0 1
70.0049 17.0 0
77.03525 62.0 1
77.0396 131.0 2
78.04565 34.0 1
81.03384 44.0 1
83.01128 78.0 1
88.54473 28.0 1
89.87787 18.0 0
91.01873 59.0 1
93.02693 34.0 1
97.02563 152.0 3
97.03145 93.0 2
98.23953 21.0 0
103.04205 38.0 1
103.05415 1125.0 21
104.05539 164.0 3
104.06342 46.0 1
104.33179 17.0 0
105.01425 25.0 0
105.02154 64.0 1
105.0358 420.0 8
106.79347 33.0 1
107.01387 20.0 0
109.02583 91.0 2
110.03509 29.0 1
111.00504 56.0 1
111.01363 83.0 2
112.01356 39.0 1
112.54384 44.0 1
113.99133 18.0 0
114.33181 21.0 0
115.05482 24.0 0
118.04147 36.0 1
124.01101 20.0 0
125.01607 38.0 1
125.03247 28.0 1
128.05826 37.0 1
128.06378 30.0 1
129.02296 90.0 2
129.03305 544.0 10
129.04364 84.0 2
130.03625 102.0 2
130.29514 29.0 1
131.08444 30.0 1
132.0864 23.0 0
133.02386 17.0 0
136.011 25.0 0
137.01913 25.0 0
139.0372 57.0 1
139.05011 55.0 1
139.05658 102.0 2
141.07292 26.0 0
143.27235 20.0 0
143.34119 19.0 0
147.04434 862.0 16
148.04257 62.0 1
148.05197 58.0 1
150.98761 41.0 1
151.05173 32.0 1
151.06126 25.0 0
151.98056 25.0 0
152.03384 20.0 0
152.05833 398.0 8
152.06497 183.0 3
152.42598 25.0 0
152.60381 18.0 0
152.98651 37.0 1
152.99435 23.0 0
153.01871 4009.0 76
153.05487 31.0 1
153.06723 296.0 6
153.07312 78.0 1
154.00891 16.0 0
154.02121 325.0 6
154.0442 21.0 0
154.06598 23.0 0
154.48703 20.0 0
155.02275 74.0 1
155.03812 42.0 1
157.06027 51.0 1
158.06787 88.0 2
158.0766 27.0 1
162.7733 17.0 0
163.05547 18.0 0
163.06227 38.0 1
164.013 19.0 0
164.44597 25.0 0
165.0623 27.0 1
167.05133 48.0 1
167.5562 23.0 0
169.05849 75.0 1
169.06996 39.0 1
171.03793 37.0 1
171.04402 106.0 2
171.05641 33.0 1
171.80486 30.0 1
172.04019 24.0 0
174.52095 37.0 1
176.70308 18.0 0
181.03935 28.0 1
181.05489 126.0 2
181.06302 93.0 2
183.03539 53.0 1
183.08041 51.0 1
185.05983 23.0 0
185.07379 50.0 1
186.05972 38.0 1
186.07414 25.0 0
187.05547 21.0 0
187.06396 24.0 0
187.07721 168.0 3
187.14497 22.0 0
188.07451 38.0 1
188.08255 23.0 0
189.073 21.0 0
193.85225 37.0 1
195.03421 27.0 1
197.12302 24.0 0
199.08173 44.0 1
200.94438 22.0 0
207.0614 29.0 1
207.08081 25.0 0
208.09322 39.0 1
208.93524 19.0 0
208.99733 43.0 1
209.05684 528.0 10
209.06897 140.0 3
210.06058 22.0 0
210.07417 24.0 0
213.05475 446.0 8
214.00273 53.0 1
214.05525 24.0 0
214.07758 21.0 0
220.50212 34.0 1
224.4924 29.0 1
226.05904 20.0 0
227.0519 49.0 1
228.1089 24.0 0
234.3175 18.0 0
237.04417 50.0 1
237.05846 95.0 2
237.10115 26.0 0
238.77928 24.0 0
240.32487 24.0 0
246.43526 34.0 1
250.11488 17.0 0
250.22169 17.0 0
250.23787 17.0 0
251.33748 18.0 0
251.96611 17.0 0
252.66855 17.0 0
253.05475 34.0 1
253.06549 31.0 1
253.75615 19.0 0
254.03952 29.0 1
254.05942 42.0 1
254.7607 20.0 0
254.86542 21.0 0
254.90115 34.0 1
254.91771 25.0 0
254.99927 24.0 0
255.01387 76.0 1
255.02612 114.0 2
255.065 52483.0 999
255.1102 1962.0 37
255.1497 35.0 1
255.19289 16.0 0
255.20483 53.0 1
255.22052 26.0 0
255.25291 388.0 7
//