MassBank Record: MSBNK-RIKEN-PR311095
ACCESSION: MSBNK-RIKEN-PR311095
RECORD_TITLE: Chalcone base + 2O, 1MeO, 1Prenyl or Licochalcone A (not validated); 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$NAME: Chalcone base + 2O, 1MeO, 1Prenyl or Licochalcone A (not validated)
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C21H22O4
CH$EXACT_MASS: 338.403
CH$SMILES: O=C(C=CC=1C=C(C(O)=CC=1(OC))C(C=C)(C)C)C2=CC=C(O)C=C2
CH$IUPAC: InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3
CH$LINK: INCHIKEY
KAZSKMJFUPEHHW-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.1
AC$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$FOCUSED_ION: PRECURSOR_M/Z 339.1588
PK$SPLASH: splash10-000i-0649000000-23c3613db7e3049c7f1f
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
69.06404 20.0 2
69.06884 70.0 7
79.0527 24.0 3
91.05779 22.0 2
93.03439 122.0 13
93.06434 19.0 2
94.18614 20.0 2
103.90844 17.0 2
107.04578 126.0 13
107.05498 60.0 6
108.06284 32.0 3
119.04691 21.0 2
120.99575 18.0 2
121.02844 4636.0 489
122.03056 423.0 45
122.04161 37.0 4
123.0433 97.0 10
129.0676 20.0 2
133.06679 39.0 4
134.03342 22.0 2
135.0296 26.0 3
136.04005 18.0 2
141.06422 18.0 2
147.0006 21.0 2
147.04266 100.0 11
147.04874 39.0 4
148.04463 18.0 2
148.05255 25.0 3
148.07953 18.0 2
149.01859 21.0 2
149.0578 22.0 2
149.06302 20.0 2
151.02298 17.0 2
153.02635 20.0 2
157.06799 18.0 2
159.04808 24.0 3
159.08099 75.0 8
160.08521 22.0 2
161.05403 31.0 3
165.05659 21.0 2
167.08978 18.0 2
169.6713 20.0 2
171.08693 22.0 2
173.08827 20.0 2
175.07681 83.0 9
176.86703 20.0 2
177.03436 28.0 3
177.05496 63.0 7
177.09352 53.0 6
181.06198 24.0 3
187.06998 65.0 7
188.0795 25.0 3
189.05096 20.0 2
189.08774 52.0 5
189.09506 49.0 5
191.1078 89.0 9
192.06453 17.0 2
192.10583 24.0 3
196.09201 18.0 2
199.07841 17.0 2
201.06377 19.0 2
202.10454 26.0 3
202.98665 25.0 3
203.06342 25.0 3
203.07587 37.0 4
203.08571 36.0 4
203.10356 22.0 2
203.36839 20.0 2
205.07326 17.0 2
207.71312 17.0 2
209.1344 19.0 2
210.07043 17.0 2
211.07407 22.0 2
213.06749 20.0 2
215.06392 46.0 5
215.07538 103.0 11
216.06964 50.0 5
216.07986 45.0 5
219.0993 169.0 18
219.13492 22.0 2
219.14748 69.0 7
223.07803 24.0 3
224.07425 30.0 3
225.08615 61.0 6
226.09256 17.0 2
227.07463 55.0 6
227.11525 43.0 5
227.12474 23.0 2
229.08594 560.0 59
230.09377 159.0 17
231.08311 20.0 2
233.25003 17.0 2
234.06937 27.0 3
235.1414 18.0 2
237.05891 26.0 3
238.07483 17.0 2
238.12941 18.0 2
241.09325 38.0 4
245.11737 467.0 49
245.13461 26.0 3
246.11533 52.0 5
246.12204 23.0 2
251.07925 17.0 2
251.11404 18.0 2
253.08372 17.0 2
255.07188 20.0 2
255.08824 20.0 2
255.09743 27.0 3
255.1122 28.0 3
255.79959 17.0 2
256.62476 19.0 2
265.07581 22.0 2
267.06219 18.0 2
268.11884 19.0 2
271.07874 25.0 3
271.09979 638.0 67
272.08875 48.0 5
272.09937 84.0 9
283.05164 18.0 2
283.08694 34.0 4
283.1012 82.0 9
284.07776 35.0 4
284.09845 19.0 2
290.73108 17.0 2
291.09073 21.0 2
297.11526 104.0 11
297.14664 845.0 89
298.15277 256.0 27
299.1127 22.0 2
299.13586 18.0 2
299.15729 18.0 2
300.1644 28.0 3
307.13782 18.0 2
308.14328 22.0 2
312.16641 18.0 2
324.13748 18.0 2
332.61105 24.0 3
338.10654 17.0 2
339.09653 17.0 2
339.11734 109.0 11
339.15958 9471.0 999
339.21109 49.0 5
339.22089 17.0 2
339.33044 17.0 2
//