ACCESSION: MSBNK-RIKEN-PR307564
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$SPLASH: splash10-001i-0910000000-971f2a9cc947895d464d
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  77.04321 81.0 81
  82.00386 125.0 125
  89.03576 71.0 71
  89.0417 111.0 111
  91.01579 61.0 61
  92.99664 64.0 64
  93.03608 68.0 68
  95.00848 101.0 101
  105.04077 88.0 88
  105.99953 108.0 108
  106.00418 68.0 68
  107.01182 68.0 68
  108.99345 61.0 61
  109.99873 71.0 71
  116.0279 95.0 95
  117.03362 145.0 145
  117.03873 139.0 139
  120.01241 84.0 84
  123.00591 68.0 68
  125.04198 64.0 64
  129.03505 182.0 182
  130.03838 68.0 68
  130.04347 95.0 95
  132.02113 324.0 324
  132.02768 209.0 209
  133.01254 64.0 64
  133.02959 1000.0 999
  134.03284 132.0 132
  136.98491 142.0 142
  141.03091 189.0 189
  141.03712 162.0 162
  143.04758 355.0 355
  144.05328 84.0 84
  145.02888 68.0 68
  145.96671 68.0 68
  154.0392 149.0 149
  155.04523 274.0 274
  155.05768 88.0 88
  157.02487 78.0 78
  159.04347 149.0 149
  159.05264 61.0 61
  160.05048 95.0 95
  161.0257 61.0 61
  169.02591 61.0 61
  171.04063 159.0 159
  173.02208 68.0 68
  174.02577 78.0 78
  181.02849 64.0 64
  182.03535 172.0 172
  183.03888 284.0 284
  183.04807 122.0 122
  187.03604 74.0 74
  195.05446 61.0 61
  198.02429 68.0 68
  198.04517 61.0 61
  199.03661 64.0 64
  199.04446 64.0 64
  211.0368 189.0 189
  213.04762 74.0 74
  227.0192 64.0 64
  227.03716 128.0 128
  228.02863 71.0 71
  228.04401 61.0 61
  255.03163 321.0 321
//