MassBank Record: MSBNK-RIKEN-PR307134
ACCESSION: MSBNK-RIKEN-PR307134
RECORD_TITLE: Isovitexin(4); 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$NAME: Isovitexin(4)
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.381
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2
CH$LINK: INCHIKEY
MYXNWGACZJSMBT-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.945533
AC$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$FOCUSED_ION: PRECURSOR_M/Z 431.09837034783
PK$SPLASH: splash10-01q9-0049400000-ce674168d0d0b369a1cc
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
96.01672 5.0 5
117.03019 6.0 6
117.03664 20.0 20
121.035 9.0 9
145.02519 7.0 7
150.99988 8.0 8
159.04561 9.0 9
161.02319 21.0 21
163.00244 12.0 12
163.03465 6.0 6
183.04541 21.0 21
185.03192 6.0 6
186.03072 5.0 5
197.07013 7.0 7
200.04901 6.0 6
203.0394 8.0 8
210.06816 9.0 9
211.06572 8.0 8
211.07797 26.0 26
215.07396 9.0 9
224.04366 7.0 7
225.05557 5.0 5
227.03178 8.0 8
237.0563 21.0 21
240.05325 5.0 5
253.0488 10.0 10
254.056 8.0 8
267.96094 5.0 5
269.04483 52.0 52
270.04858 21.0 21
279.0654 8.0 8
281.0256 6.0 6
281.04852 120.0 120
282.05392 78.0 78
283.03424 5.0 5
283.06082 474.0 474
284.05902 17.0 17
284.06946 35.0 35
285.07416 6.0 6
293.04504 11.0 11
295.04843 12.0 12
295.05835 37.0 37
295.07275 7.0 7
296.06354 6.0 6
309.03931 7.0 7
309.05966 5.0 5
310.04382 5.0 5
311.05533 1000.0 999
311.08417 9.0 9
312.05908 217.0 217
313.05402 16.0 16
313.06689 10.0 10
323.05042 51.0 51
323.06537 46.0 46
324.05423 9.0 9
324.06711 7.0 7
325.07779 6.0 6
335.05481 11.0 11
339.07089 8.0 8
341.06528 418.0 418
342.07242 61.0 61
343.0752 7.0 7
347.06244 8.0 8
353.05472 5.0 5
353.06888 19.0 19
354.08432 6.0 6
377.06989 6.0 6
383.0762 12.0 12
395.08179 13.0 13
413.06992 6.0 6
413.09314 30.0 30
414.0921 5.0 5
415.10013 6.0 6
431.09695 841.0 840
//