ACCESSION: MSBNK-RIKEN-PR307581
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$SPLASH: splash10-001i-0390000000-634896931e6d3740b7a4
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  89.0377 11.0 11
  91.02103 16.0 16
  95.00706 27.0 27
  104.02523 21.0 21
  110.00169 49.0 49
  111.0052 11.0 11
  117.03703 11.0 11
  119.00816 23.0 23
  123.00481 32.0 32
  130.03763 28.0 28
  130.04247 14.0 14
  132.02034 66.0 66
  133.02756 148.0 148
  134.02702 15.0 15
  135.0076 25.0 25
  135.01562 15.0 15
  136.00786 21.0 21
  136.01453 12.0 12
  137.99033 12.0 12
  137.99911 11.0 11
  139.04668 12.0 12
  142.03793 12.0 12
  143.04779 23.0 23
  144.05353 18.0 18
  146.87589 16.0 16
  153.02351 11.0 11
  155.04904 78.0 78
  156.05307 42.0 42
  156.06331 24.0 24
  157.05377 12.0 12
  158.03537 11.0 11
  158.65912 11.0 11
  159.04582 12.0 12
  160.04099 12.0 12
  160.04883 11.0 11
  162.99532 27.0 27
  163.00293 65.0 65
  165.02036 12.0 12
  165.98543 11.0 11
  165.998 12.0 12
  167.00356 13.0 13
  167.05913 13.0 13
  168.05898 16.0 16
  171.0442 11.0 11
  172.05156 12.0 12
  172.05861 27.0 27
  183.04158 122.0 122
  184.04787 49.0 49
  184.05672 49.0 49
  185.02687 12.0 12
  185.05345 14.0 14
  187.03561 11.0 11
  190.99841 199.0 199
  191.00731 55.0 55
  192.0034 21.0 21
  195.04492 20.0 20
  198.02661 11.0 11
  199.03288 78.0 78
  199.0425 53.0 53
  199.97504 13.0 13
  200.04776 261.0 261
  200.06563 12.0 12
  200.19048 19.0 19
  201.0519 24.0 24
  210.02914 28.0 28
  210.03862 64.0 64
  211.03525 202.0 202
  212.04944 49.0 49
  214.01537 12.0 12
  214.05009 12.0 12
  223.04489 11.0 11
  226.91167 15.0 15
  227.03365 343.0 343
  227.45782 12.0 12
  228.02808 71.0 71
  228.04601 90.0 90
  229.04567 55.0 55
  234.00867 11.0 11
  238.02419 23.0 23
  239.03168 223.0 223
  240.04279 483.0 483
  241.04341 35.0 35
  241.05249 42.0 42
  242.06316 14.0 14
  255.02902 481.0 481
  255.05038 33.0 33
  256.03094 129.0 129
  256.04825 29.0 29
  257.01489 12.0 12
  257.0408 12.0 12
  257.41992 17.0 17
  267.03104 14.0 14
  267.0408 11.0 11
  268.03278 12.0 12
  283.02115 371.0 371
  284.0314 1000.0 999
  285.03229 144.0 144
  286.03958 13.0 13
  287.03671 12.0 12
//