ACCESSION: MSBNK-RIKEN-PR307587
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$SPLASH: splash10-001i-1900000000-da9d6cfd6bd98c81aaaa
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  64.4787 98.0 98
  65.00657 104.0 104
  78.01006 58.0 58
  91.02022 61.0 61
  92.993 64.0 64
  95.0106 76.0 76
  104.02657 204.0 204
  106.00546 64.0 64
  116.02828 88.0 88
  117.03099 61.0 61
  119.01421 55.0 55
  129.02934 110.0 110
  130.03761 116.0 116
  131.05528 55.0 55
  132.02599 195.0 195
  133.02771 1000.0 999
  134.00218 58.0 58
  135.14732 61.0 61
  136.01633 55.0 55
  136.98964 79.0 79
  141.03433 88.0 88
  142.03888 64.0 64
  143.05128 61.0 61
  155.05017 201.0 201
  156.04799 61.0 61
  157.03574 82.0 82
  158.0379 134.0 134
  159.04317 128.0 128
  163.00284 131.0 131
  167.05772 76.0 76
  170.03305 55.0 55
  172.05348 61.0 61
  182.03464 131.0 131
  182.04585 73.0 73
  183.0471 64.0 64
  183.05757 58.0 58
  184.0407 55.0 55
  198.10966 67.0 67
  199.0343 55.0 55
  199.04695 140.0 140
  211.03734 183.0 183
  226.03221 55.0 55
  227.02693 137.0 137
  255.02715 58.0 58
//