MassBank Record: MSBNK-RIKEN-PR302179
ACCESSION: MSBNK-RIKEN-PR302179
RECORD_TITLE: isosakuranetin-7-O-rutinoside; 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$NAME: isosakuranetin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C28H34O14
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: INCHIKEY
RMCRQBAILCLJGU-HIBKWJPLSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.327617
AC$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$FOCUSED_ION: PRECURSOR_M/Z 595.2021322
PK$SPLASH: splash10-000t-0021950000-04e224c9dfb923362074
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
129.05096 14.0 14
129.05675 17.0 17
147.07211 29.0 29
246.79407 14.0 14
255.08612 25.0 25
257.08865 8.0 8
264.06851 7.0 7
273.07672 11.0 11
281.06448 49.0 49
281.07962 7.0 7
287.07938 117.0 117
287.09326 329.0 329
288.07281 29.0 29
288.09698 28.0 28
288.11105 9.0 9
289.09778 18.0 18
289.10544 6.0 6
289.84335 10.0 10
290.43704 20.0 20
299.0845 8.0 8
309.11371 7.0 7
329.09363 58.0 58
329.10794 46.0 46
329.8197 6.0 6
330.09735 22.0 22
330.11716 15.0 15
340.83841 8.0 8
368.55551 9.0 9
396.9679 13.0 13
397.12207 84.0 84
397.14056 26.0 26
398.13016 7.0 7
400.83124 12.0 12
413.10031 8.0 8
414.99637 12.0 12
415.09439 11.0 11
415.13953 91.0 91
415.16656 15.0 15
416.10782 26.0 26
416.14978 39.0 39
417.14304 9.0 9
431.07648 11.0 11
431.12274 117.0 117
431.16705 10.0 10
431.38464 7.0 7
432.1174 8.0 8
432.15344 20.0 20
433.03992 9.0 9
433.10236 16.0 16
433.14719 830.0 829
433.198 8.0 8
433.99054 7.0 7
434.15558 216.0 216
435.13379 23.0 23
435.15875 14.0 14
436.15793 20.0 20
443.11981 7.0 7
449.08185 6.0 6
449.14508 390.0 390
450.04398 7.0 7
450.07834 7.0 7
450.12601 20.0 20
450.15195 104.0 104
451.11847 8.0 8
451.14581 15.0 15
455.15417 8.0 8
457.13974 25.0 25
473.10031 6.0 6
473.14069 12.0 12
473.15942 11.0 11
474.15195 20.0 20
475.1084 7.0 7
475.15045 14.0 14
475.16751 31.0 31
498.14771 7.0 7
511.09177 7.0 7
511.15497 10.0 10
523.05243 6.0 6
523.15082 6.0 6
541.17523 15.0 15
543.04175 7.0 7
546.05292 10.0 10
558.98816 7.0 7
559.17224 49.0 49
560.17438 25.0 25
561.18127 17.0 17
577.18469 52.0 52
577.20441 37.0 37
593.65698 6.0 6
595.11218 8.0 8
595.16437 79.0 79
595.20099 1000.0 999
595.26337 15.0 15
595.35321 6.0 6
//