MassBank Record: MSBNK-RIKEN-PR306600
ACCESSION: MSBNK-RIKEN-PR306600
RECORD_TITLE: Hesperetin; 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$NAME: Hesperetin
CH$COMPOUND_CLASS: 4'-O-methylated flavonoids
CH$FORMULA: C16H14O6
CH$EXACT_MASS: 302.282
CH$SMILES: COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
CH$LINK: INCHIKEY
AIONOLUJZLIMTK-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.167617
AC$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$FOCUSED_ION: PRECURSOR_M/Z 301.07176174783
PK$SPLASH: splash10-0udi-0967000000-8b1d2e969d610ac72276
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
80.02541 10.0 10
83.01247 5.0 5
107.01311 16.0 16
108.01942 66.0 66
124.00935 5.0 5
125.02054 31.0 31
125.02614 40.0 40
126.0266 10.0 10
130.04184 7.0 7
134.03584 108.0 108
135.03644 6.0 6
135.0437 12.0 12
136.01518 127.0 127
137.01765 14.0 14
149.05984 11.0 11
151.00168 158.0 158
152.00839 24.0 24
158.03154 9.0 9
158.03845 20.0 20
159.0397 5.0 5
160.01576 7.0 7
160.02466 5.0 5
161.01624 5.0 5
164.00903 321.0 321
165.01352 21.0 21
171.03748 7.0 7
172.05411 12.0 12
173.06032 11.0 11
174.02898 56.0 56
175.03651 11.0 11
187.04282 14.0 14
188.04604 11.0 11
199.03984 80.0 80
200.04404 34.0 34
201.01996 71.0 71
201.04666 7.0 7
202.01822 11.0 11
202.02806 8.0 8
203.0322 6.0 6
213.05791 7.0 7
214.06363 21.0 21
215.03642 43.0 43
215.07219 13.0 13
216.04033 31.0 31
217.05119 31.0 31
224.04539 8.0 8
225.05217 10.0 10
227.0338 20.0 20
233.0809 7.0 7
240.03691 14.0 14
240.04875 9.0 9
241.04643 24.0 24
242.05769 123.0 123
243.05879 12.0 12
257.04602 9.0 9
257.07092 24.0 24
257.08313 32.0 32
258.05316 32.0 32
259.05353 6.0 6
268.02841 7.0 7
268.03772 6.0 6
269.03915 5.0 5
283.0611 30.0 30
284.0665 8.0 8
285.03207 12.0 12
285.04684 11.0 11
286.04822 140.0 140
287.04865 23.0 23
299.05023 6.0 6
301.06927 1000.0 999
//