MassBank Record: MSBNK-RIKEN-PR311173
ACCESSION: MSBNK-RIKEN-PR311173
RECORD_TITLE: Diosmetin-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: Annotation level-1
CH$NAME: Diosmetin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C28H32O15
CH$EXACT_MASS: 608.549
CH$SMILES: COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
CH$LINK: INCHIKEY
GZSOSUNBTXMUFQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.39
AC$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$FOCUSED_ION: PRECURSOR_M/Z 609.1814
PK$SPLASH: splash10-0udi-0009303000-03b3b43a6715d48f56cd
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
54.12302 23.0 2
64.79633 31.0 2
68.71825 21.0 1
69.21805 33.0 2
69.56422 17.0 1
71.04642 71.0 5
85.01707 26.0 2
85.02785 133.0 9
85.03586 18.0 1
98.86075 17.0 1
120.67483 17.0 1
126.13664 17.0 1
129.05289 125.0 9
146.04732 29.0 2
147.06345 50.0 3
183.60896 29.0 2
184.51607 21.0 1
187.57008 32.0 2
190.42967 20.0 1
205.32028 21.0 1
258.04565 49.0 3
270.41818 19.0 1
286.0466 250.0 17
286.06235 56.0 4
286.69812 28.0 2
287.04855 93.0 6
287.80273 19.0 1
295.40958 27.0 2
298.54236 28.0 2
300.89359 31.0 2
300.95654 25.0 2
300.97034 38.0 3
300.99567 44.0 3
301.01404 125.0 9
301.03009 197.0 14
301.06989 14331.0 999
301.11685 18.0 1
301.18417 25.0 2
301.20892 17.0 1
301.28534 24.0 2
301.82449 21.0 1
301.97739 18.0 1
301.99323 21.0 1
302.02609 24.0 2
302.05109 241.0 17
302.07281 2377.0 166
302.09317 213.0 15
302.32324 20.0 1
303.04962 51.0 4
303.08081 286.0 20
303.36594 18.0 1
304.07828 84.0 6
304.0994 19.0 1
305.62769 18.0 1
308.98962 17.0 1
314.31055 17.0 1
316.20325 17.0 1
351.40674 37.0 3
354.83334 19.0 1
355.52991 24.0 2
365.10544 17.0 1
372.21613 20.0 1
380.48141 35.0 2
393.10205 37.0 3
393.52505 33.0 2
409.80325 23.0 2
411.81717 18.0 1
429.09717 20.0 1
434.94522 26.0 2
447.14682 28.0 2
450.18494 17.0 1
451.1795 34.0 2
458.3244 25.0 2
461.92191 22.0 2
462.58289 21.0 1
462.61868 25.0 2
463.06894 87.0 6
463.12164 5920.0 413
463.18939 19.0 1
463.79279 17.0 1
464.05756 54.0 4
464.12555 1383.0 96
464.9436 19.0 1
465.0676 20.0 1
465.09775 24.0 2
465.12857 336.0 23
466.12997 42.0 3
467.43546 21.0 1
483.9473 21.0 1
543.35577 17.0 1
575.14679 20.0 1
597.53467 21.0 1
602.9342 18.0 1
607.39258 17.0 1
608.27533 21.0 1
608.47211 23.0 2
609.09613 76.0 5
609.12164 123.0 9
609.1817 6482.0 452
609.23975 17.0 1
//