ACCESSION: MSBNK-RIKEN-PR310866
RECORD_TITLE: Formononetin-7-O-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$NAME: Formononetin-7-O-glucoside
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₂₂H₂₂O₉
CH$EXACT_MASS: 430.409
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-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 5.04
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 431.13366

PK$SPLASH: splash10-014i-0090100000-774bf88bf6b8bed049d5
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  79.05467 20.0 1
  107.0433 21.0 1
  118.03595 41.0 2
  118.04362 156.0 7
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  135.04546 25.0 1
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  136.55627 19.0 1
  137.01588 39.0 2
  137.0242 20.0 1
  137.03259 23.0 1
  156.35292 20.0 1
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  176.50386 33.0 1
  180.04723 20.0 1
  182.0666 61.0 3
  185.05208 18.0 1
  195.0681 41.0 2
  197.06468 31.0 1
  198.06871 24.0 1
  199.06607 17.0 1
  200.63983 19.0 1
  202.76123 32.0 1
  209.05528 39.0 2
  210.0592 26.0 1
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  213.05159 23.0 1
  213.0912 801.0 34
  214.09366 92.0 4
  215.60999 20.0 1
  225.05789 18.0 1
  226.04828 37.0 2
  226.05446 77.0 3
  226.06694 313.0 13
  227.06915 63.0 3
  228.03401 17.0 1
  236.87311 50.0 2
  236.9978 17.0 1
  237.03603 48.0 2
  237.05402 851.0 36
  238.05104 73.0 3
  241.08211 24.0 1
  244.91597 44.0 2
  251.07312 23.0 1
  253.02954 42.0 2
  253.05261 214.0 9
  253.92885 17.0 1
  253.96786 29.0 1
  254.04068 231.0 10
  254.05504 517.0 22
  255.04689 73.0 3
  257.07275 18.0 1
  266.77112 17.0 1
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  268.06415 29.0 1
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  269.02982 175.0 7
  269.04776 162.0 7
  269.08115 23471.0 999
  269.12427 59.0 3
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  269.27936 18.0 1
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  269.6362 17.0 1
  270.01971 20.0 1
  270.06158 212.0 9
  270.08481 4304.0 183
  270.69241 22.0 1
  270.87766 17.0 1
  271.05038 18.0 1
  271.07562 174.0 7
  271.08481 753.0 32
  271.2944 37.0 2
  272.07965 51.0 2
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  431.09146 57.0 2
  431.13538 3957.0 168
  431.23206 18.0 1
//