ACCESSION: MSBNK-RIKEN-PR310863
RECORD_TITLE: Isoflavone base + 2O, O-Hex; 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$NAME: Isoflavone base + 2O, O-Hex
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.382
CH$SMILES: O=C2C(=COC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=3)C4=CC=C(O)C=C4
CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2
CH$LINK: INCHIKEY KYQZWONCHDNPDP-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 3.98
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 417.1179

PK$SPLASH: splash10-0a4i-0190200000-4f27c14967ece3994251
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  97.02905 23.0 9
  115.03902 18.0 7
  127.0453 56.0 22
  137.0257 18.0 7
  137.0311 17.0 7
  145.035 30.0 12
  147.04378 18.0 7
  149.01749 17.0 7
  153.0459 30.0 12
  181.06689 23.0 9
  182.06293 20.0 8
  195.08084 24.0 9
  199.07219 115.0 45
  223.06758 28.0 11
  239.01382 17.0 7
  240.12837 17.0 7
  255.01898 18.0 7
  255.03973 44.0 17
  255.06537 2559.0 999
  255.12083 25.0 10
  256.06293 282.0 110
  256.07803 98.0 38
  257.06375 28.0 11
  257.07166 39.0 15
  264.07617 27.0 11
  279.0578 58.0 23
  297.06488 64.0 25
  297.07745 19.0 7
  311.02475 21.0 8
  383.18277 17.0 7
  398.93927 24.0 9
  417.11951 868.0 339
//