MassBank Record: MSBNK-RIKEN-PR310879
ACCESSION: MSBNK-RIKEN-PR310879
RECORD_TITLE: Isoflavone base + 1O, 2MeO, O-Hex+C7H12NO; 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$NAME: Isoflavone base + 1O, 2MeO, O-Hex+C7H12NO
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C30H35NO11
CH$EXACT_MASS: 585.606
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC4CCNCC4)C(O)C(O)C3O)=C(OC)C=C2C1=O
CH$IUPAC: InChI=1S/C30H35NO11/c1-37-18-5-3-17(4-6-18)20-14-39-21-13-23(22(38-2)12-19(21)26(20)33)41-30-29(36)28(35)27(34)24(42-30)15-40-25(32)11-16-7-9-31-10-8-16/h3-6,12-14,16,24,27-31,34-36H,7-11,15H2,1-2H3
CH$LINK: INCHIKEY
ZFUBXSYHXUTRFX-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.67
AC$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$FOCUSED_ION: PRECURSOR_M/Z 586.2282
PK$SPLASH: splash10-000j-0092080000-0995eb054e537e2f9720
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
84.07999 115.0 23
84.52451 18.0 4
126.08963 20.0 4
144.10275 110.0 22
162.09268 17.0 3
187.07266 17.0 3
239.08046 30.0 6
243.09662 38.0 8
252.13553 18.0 4
256.05548 21.0 4
270.11829 40.0 8
270.13968 40.0 8
284.06763 68.0 14
288.05136 23.0 5
288.11993 18.0 4
288.14609 284.0 56
288.15591 83.0 16
289.14722 73.0 15
289.16037 19.0 4
290.47018 17.0 3
298.36633 19.0 4
299.03836 34.0 7
299.05969 17.0 3
299.09344 4423.0 879
299.14096 20.0 4
300.09622 920.0 183
301.07993 19.0 4
301.10114 147.0 29
302.10464 18.0 4
304.52783 18.0 4
305.26837 24.0 5
370.25763 27.0 5
395.11728 18.0 4
396.07571 22.0 4
440.45282 20.0 4
440.64212 25.0 5
482.40634 23.0 5
567.3736 23.0 5
577.19757 20.0 4
585.30835 21.0 4
585.39764 17.0 3
586.15051 17.0 3
586.17999 55.0 11
586.23102 5028.0 999
//