MassBank Record: MSBNK-RIKEN-PR309441
ACCESSION: MSBNK-RIKEN-PR309441
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: Annotation level-1
CH$NAME: Hesperetin
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C16H14O6
CH$EXACT_MASS: 302.282
CH$SMILES: COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2O
CH$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 +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$CHROMATOGRAPHY: RETENTION_TIME 6.17
AC$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$FOCUSED_ION: PRECURSOR_M/Z 301.07176
PK$SPLASH: splash10-0udi-0976000000-233edcf8c01090a631d9
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
65.00322 51.0 5
66.0024 23.0 2
72.18081 23.0 2
72.69151 27.0 3
74.24355 18.0 2
80.02338 22.0 2
80.03028 23.0 2
83.00745 69.0 7
83.01257 206.0 20
84.01518 22.0 2
94.00335 48.0 5
94.07324 20.0 2
107.01247 296.0 29
108.01016 20.0 2
108.01944 483.0 47
108.99016 30.0 3
108.99575 21.0 2
115.05348 25.0 2
120.0224 29.0 3
121.0266 29.0 3
122.00169 35.0 3
124.0079 24.0 2
125.0229 789.0 77
126.02488 48.0 5
126.03143 25.0 2
127.90752 40.0 4
129.032 18.0 2
133.02692 66.0 6
134.03624 718.0 70
135.03716 76.0 7
135.04439 108.0 11
136.01575 1218.0 119
136.0437 21.0 2
137.01987 150.0 15
138.34116 42.0 4
139.02177 18.0 2
145.03464 33.0 3
146.03363 57.0 6
148.0471 37.0 4
148.05576 34.0 3
149.05978 110.0 11
150.02461 27.0 3
151.00237 1299.0 127
151.99673 18.0 2
152.00795 73.0 7
152.01376 60.0 6
153.00964 64.0 6
154.03528 41.0 4
158.03691 289.0 28
159.03285 45.0 4
159.04282 23.0 2
160.01953 25.0 2
161.03084 53.0 5
164.00919 2810.0 274
165.0025 23.0 2
165.01477 212.0 21
165.02167 79.0 8
166.01451 23.0 2
167.04883 20.0 2
168.05078 25.0 2
170.03302 33.0 3
170.06017 20.0 2
171.03397 20.0 2
172.04901 167.0 16
172.05522 44.0 4
173.02109 149.0 15
173.05869 333.0 32
173.24638 18.0 2
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175.03841 206.0 20
176.04301 62.0 6
177.01503 20.0 2
178.01907 25.0 2
181.02979 20.0 2
182.03712 21.0 2
183.05243 32.0 3
184.05194 29.0 3
185.00359 24.0 2
185.02206 152.0 15
185.05708 24.0 2
186.06387 91.0 9
186.07391 37.0 4
187.03674 101.0 10
187.04579 22.0 2
188.03706 61.0 6
188.04617 90.0 9
188.06184 48.0 5
193.06883 19.0 2
195.04529 21.0 2
196.04852 21.0 2
197.06042 45.0 4
198.02995 70.0 7
199.03719 578.0 56
200.0098 82.0 8
200.04312 213.0 21
200.0533 75.0 7
200.48169 18.0 2
201.0162 601.0 59
201.04132 20.0 2
201.04919 34.0 3
201.05634 21.0 2
202.01964 74.0 7
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203.01251 28.0 3
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204.03418 29.0 3
211.05389 20.0 2
213.05244 190.0 19
214.01749 21.0 2
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215.03412 305.0 30
215.06001 97.0 9
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215.07977 22.0 2
216.03143 47.0 5
216.04059 101.0 10
216.0639 21.0 2
217.03641 92.0 9
217.04968 149.0 15
218.05061 110.0 11
224.03911 51.0 5
224.05109 85.0 8
225.04913 22.0 2
226.06499 62.0 6
227.03291 219.0 21
227.04626 121.0 12
228.02498 26.0 3
228.04099 49.0 5
230.05087 25.0 2
231.06404 18.0 2
233.06503 39.0 4
233.08284 109.0 11
239.06871 61.0 6
240.03749 172.0 17
241.03331 44.0 4
241.05298 407.0 40
242.03033 27.0 3
242.05408 1183.0 115
243.03357 161.0 16
243.05518 196.0 19
244.06134 36.0 4
244.74898 21.0 2
256.0658 29.0 3
257.03635 43.0 4
257.08139 494.0 48
258.05093 457.0 45
258.07578 60.0 6
258.09128 43.0 4
259.05402 116.0 11
259.09189 20.0 2
266.31552 23.0 2
267.03189 100.0 10
268.03421 102.0 10
269.03061 22.0 2
269.0466 21.0 2
271.47244 22.0 2
283.05881 555.0 54
284.06958 28.0 3
285.02319 35.0 3
285.04367 181.0 18
286.03906 438.0 43
286.04816 1214.0 118
286.33289 18.0 2
287.05048 369.0 36
287.07245 20.0 2
288.05142 48.0 5
296.85974 20.0 2
301.07095 10243.0 999
301.11145 19.0 2
//