ACCESSION: MSBNK-RIKEN-PR306593
RECORD_TITLE: Biochanin-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: registered in RIKEN PlaSMA

CH$NAME: Biochanin-7-O-glucoside
CH$COMPOUND_CLASS: Isoflavonoid O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₀
CH$EXACT_MASS: 446.408
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O
CH$IUPAC: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
CH$LINK: INCHIKEY LFEUICHQZGNOHD-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 5.755017
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 445.11402044783

PK$SPLASH: splash10-014i-0190000000-7a14e6e0e6bb783e1cfc
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  104.02103 51.0 51
  132.01932 235.0 235
  133.02739 106.0 106
  135.00143 32.0 32
  135.00697 59.0 59
  148.07605 52.0 52
  149.99573 39.0 39
  155.04636 42.0 42
  156.06015 30.0 30
  167.04697 46.0 46
  168.04666 64.0 64
  184.04684 118.0 118
  189.0132 37.0 37
  195.03876 34.0 34
  195.04944 76.0 76
  196.05072 30.0 30
  200.05753 35.0 35
  203.00031 41.0 41
  207.03842 39.0 39
  211.03755 220.0 220
  212.03615 57.0 57
  212.04768 106.0 106
  213.04939 128.0 128
  222.03978 42.0 42
  223.03851 176.0 176
  224.02379 74.0 74
  224.0472 115.0 115
  225.01028 37.0 37
  226.02713 41.0 41
  227.02426 32.0 32
  228.03123 32.0 32
  236.05592 34.0 34
  239.02397 181.0 181
  239.03555 508.0 507
  240.02153 98.0 98
  240.03929 216.0 216
  241.04207 32.0 32
  241.04933 57.0 57
  242.03513 32.0 32
  242.05499 49.0 49
  262.93253 35.0 35
  267.02609 1000.0 999
  268.03384 936.0 935
  268.04556 444.0 444
  269.03867 140.0 140
  270.05157 46.0 46
//