ACCESSION: MSBNK-RIKEN-PR310859
RECORD_TITLE: Isoflavone base + 1O, 1MeO; 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$NAME: Isoflavone base + 1O, 1MeO
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.268
CH$SMILES: O=C1C=3C=CC(O)=CC=3(OC=C1C2=CC=C(OC)C=C2)
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
CH$LINK: INCHIKEY HKQYGTCOTHHOMP-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 7.26
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 269.0814

PK$SPLASH: splash10-0zfr-0690000000-bbcf5eee1fde0d7f4097
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  78.04233 16.0 106
  98.50776 17.0 112
  114.76289 24.0 159
  140.99332 16.0 106
  144.92264 17.0 112
  146.4167 17.0 112
  149.02046 16.0 106
  152.05316 24.0 159
  153.06932 17.0 112
  156.81299 23.0 152
  165.06267 16.0 106
  167.09303 22.0 146
  177.07237 16.0 106
  179.07918 19.0 126
  181.06192 19.0 126
  182.07104 17.0 112
  195.07062 18.0 119
  197.05309 17.0 112
  198.06168 59.0 390
  208.04288 17.0 112
  221.75804 21.0 139
  223.07396 20.0 132
  223.08644 16.0 106
  226.06993 33.0 218
  238.0609 16.0 106
  241.08559 17.0 112
  251.05981 20.0 132
  253.04767 25.0 165
  254.03993 17.0 112
  254.05928 151.0 999
  254.07182 35.0 232
  255.05881 65.0 430
  255.07018 33.0 218
//