ACCESSION: MSBNK-RIKEN-PR307523
RECORD_TITLE: Tectorigenin; 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$NAME: Tectorigenin
CH$COMPOUND_CLASS: Isoflavones
CH$FORMULA: C₁₆H₁₂O₆
CH$EXACT_MASS: 300.266
CH$SMILES: COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
CH$LINK: INCHIKEY OBBCRPUNCUPUOS-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 5.961267
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 299.05611164783

PK$SPLASH: splash10-000t-0090000000-768fefe071a17d696492
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  132.02028 8.0 8
  133.02887 15.0 15
  133.99797 9.0 9
  143.04691 6.0 6
  155.0502 13.0 13
  162.99864 8.0 8
  182.0377 6.0 6
  183.04477 15.0 15
  190.99591 37.0 37
  191.00645 7.0 7
  192.00269 8.0 8
  199.04007 10.0 10
  200.04028 8.0 8
  200.04883 11.0 11
  211.04529 13.0 13
  212.04729 12.0 12
  227.03305 44.0 44
  227.04048 14.0 14
  228.04056 34.0 34
  239.03484 18.0 18
  240.03497 23.0 23
  240.04594 46.0 46
  241.04741 7.0 7
  255.02946 19.0 19
  256.02747 11.0 11
  256.04037 7.0 7
  283.02386 54.0 54
  284.03195 950.0 949
  285.03433 170.0 170
  286.03256 6.0 6
  286.0462 6.0 6
  299.05515 1000.0 999
//