MassBank Record: MSBNK-RIKEN-PR309429
ACCESSION: MSBNK-RIKEN-PR309429
RECORD_TITLE: Daidzein-8-C-glucoside; 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$NAME: Daidzein-8-C-glucoside
CH$COMPOUND_CLASS: Isoflavone C-glycosides
CH$FORMULA: C21H20O9
CH$EXACT_MASS: 416.382
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
CH$LINK: INCHIKEY
HKEAFJYKMMKDOR-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.27
AC$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$FOCUSED_ION: PRECURSOR_M/Z 415.10346
PK$SPLASH: splash10-014i-0090400000-af937bb9f4f421d74b2e
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
59.32944 20.0 2
71.01076 25.0 2
93.02908 29.0 2
116.03325 21.0 2
117.02827 27.0 2
117.03331 19.0 2
127.65416 53.0 4
133.02608 60.0 5
133.03291 22.0 2
145.03317 26.0 2
149.02298 72.0 6
157.71141 24.0 2
157.8996 26.0 2
159.83072 21.0 2
164.0416 20.0 2
180.06221 21.0 2
185.02646 23.0 2
192.04404 27.0 2
193.05283 43.0 4
193.06705 78.0 6
195.03854 21.0 2
196.04193 18.0 1
197.62747 21.0 2
200.03903 26.0 2
204.06396 29.0 2
205.06438 45.0 4
205.42216 23.0 2
208.04559 26.0 2
208.05455 28.0 2
209.00238 40.0 3
209.06549 51.0 4
209.07352 45.0 4
210.06493 42.0 3
210.95551 24.0 2
211.07301 93.0 8
212.04849 25.0 2
217.43005 30.0 2
220.04585 37.0 3
220.05585 62.0 5
220.36696 19.0 2
221.06436 76.0 6
222.06526 124.0 10
223.0363 102.0 8
223.06351 93.0 8
223.0795 125.0 10
224.04228 73.0 6
224.05681 115.0 9
224.077 44.0 4
225.05051 64.0 5
228.99446 26.0 2
235.07837 20.0 2
236.04953 42.0 3
237.05524 138.0 11
238.0569 72.0 6
239.06335 67.0 6
239.0741 65.0 5
240.04083 24.0 2
240.06714 18.0 1
240.08183 66.0 5
243.89034 23.0 2
248.43068 18.0 1
249.05583 24.0 2
250.06279 18.0 1
250.6926 21.0 2
251.77698 20.0 2
252.04184 35.0 3
253.05051 346.0 29
254.05743 20.0 2
257.23404 19.0 2
259.07587 18.0 1
261.5943 18.0 1
263.06824 28.0 2
264.03592 23.0 2
264.05334 30.0 2
265.03583 22.0 2
265.052 143.0 12
266.04321 25.0 2
266.06635 20.0 2
266.94177 18.0 1
267.06491 10216.0 843
267.1109 18.0 1
267.38632 24.0 2
268.06882 1620.0 134
268.44031 23.0 2
268.97556 18.0 1
269.07239 93.0 8
269.08621 55.0 5
276.50119 19.0 2
277.04852 1171.0 97
277.94388 26.0 2
278.05005 121.0 10
278.06119 172.0 14
279.05841 184.0 15
279.06995 117.0 10
279.7767 25.0 2
283.05521 19.0 2
284.0726 20.0 2
290.74567 23.0 2
291.05743 19.0 2
291.07504 23.0 2
292.06918 27.0 2
293.04288 116.0 10
293.13736 23.0 2
294.85791 22.0 2
295.01257 50.0 4
295.06061 7509.0 620
295.09164 34.0 3
295.58884 18.0 1
296.0336 19.0 2
296.0632 1555.0 128
297.05795 222.0 18
297.07483 57.0 5
298.06149 25.0 2
303.06958 27.0 2
305.07162 23.0 2
307.05402 146.0 12
307.06482 170.0 14
307.08429 30.0 2
308.05087 19.0 2
308.06192 51.0 4
309.07352 41.0 3
312.05362 18.0 1
316.09125 20.0 2
319.05191 43.0 4
321.06866 32.0 3
323.04517 51.0 4
323.09109 18.0 1
325.06525 132.0 11
325.08145 118.0 10
326.05972 20.0 2
326.09052 30.0 2
327.67834 21.0 2
333.06763 23.0 2
337.08182 25.0 2
349.05984 21.0 2
352.10104 24.0 2
359.04321 25.0 2
361.07288 48.0 4
367.85205 23.0 2
374.01593 28.0 2
398.08289 18.0 1
398.62158 21.0 2
407.49759 20.0 2
409.133 25.0 2
413.98383 19.0 2
415.0542 36.0 3
415.10254 12103.0 999
415.15454 50.0 4
//