ACCESSION: MSBNK-RIKEN-PR307559
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$SPLASH: splash10-003u-0390000000-993a69eeb9ddf1ad919c
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  82.00329 14.0 14
  86.4088 12.0 12
  94.00274 11.0 11
  94.01022 12.0 12
  104.023 14.0 14
  110.00118 27.0 27
  119.00978 11.0 11
  120.02129 13.0 13
  130.04404 13.0 13
  131.05231 13.0 13
  132.00357 19.0 19
  132.01801 102.0 102
  133.02972 132.0 132
  135.00876 28.0 28
  136.98384 26.0 26
  138.0013 25.0 25
  143.04701 25.0 25
  145.03098 13.0 13
  154.04306 14.0 14
  156.05016 16.0 16
  156.05791 32.0 32
  156.07845 12.0 12
  159.04115 11.0 11
  161.9957 27.0 27
  162.4527 13.0 13
  163.0015 180.0 180
  163.00681 52.0 52
  164.00128 11.0 11
  164.00639 19.0 19
  165.01552 11.0 11
  165.98836 24.0 24
  166.00726 13.0 13
  171.0441 27.0 27
  171.05467 15.0 15
  172.04988 37.0 37
  173.05232 11.0 11
  174.02991 12.0 12
  182.03333 35.0 35
  183.0363 27.0 27
  183.04468 112.0 112
  184.04782 28.0 28
  184.08293 18.0 18
  185.05365 13.0 13
  187.03899 13.0 13
  190.01627 13.0 13
  190.99738 295.0 295
  191.45724 13.0 13
  199.02588 15.0 15
  199.04274 120.0 120
  200.02708 13.0 13
  200.0439 301.0 301
  201.04536 12.0 12
  201.05363 29.0 29
  202.0253 13.0 13
  210.02965 43.0 43
  210.03806 24.0 24
  211.02972 45.0 45
  211.0385 139.0 139
  212.04073 80.0 80
  212.05795 33.0 33
  221.31346 12.0 12
  227.01764 12.0 12
  227.0351 402.0 402
  227.05406 10.0 10
  228.0424 353.0 353
  229.04953 13.0 13
  237.02309 15.0 15
  238.02017 24.0 24
  239.03273 205.0 205
  239.05153 32.0 32
  239.35376 11.0 11
  240.04158 616.0 615
  241.0367 21.0 21
  241.04826 45.0 45
  243.04944 15.0 15
  255.0267 512.0 511
  255.0444 41.0 41
  256.02466 45.0 45
  256.0387 62.0 62
  257.04758 13.0 13
  266.0224 15.0 15
  266.03094 13.0 13
  267.03101 60.0 60
  267.07132 14.0 14
  283.02631 319.0 319
  284.00705 30.0 30
  284.0311 1000.0 999
  284.05551 22.0 22
  284.20059 13.0 13
  285.03006 72.0 72
  285.03992 76.0 76
  285.06723 13.0 13
  286.04373 29.0 29
//