ACCESSION: MSBNK-RIKEN-PR303691
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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.986467
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 301.0706646

PK$SPLASH: splash10-014i-1920000000-76d0dca878f267c6b5b9
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  52.99902 16.0 16
  59.01331 16.0 16
  65.03576 16.0 16
  65.99297 13.0 13
  66.0098 13.0 13
  66.01402 20.0 20
  68.99799 361.0 361
  69.78088 13.0 13
  69.99082 14.0 14
  70.00592 95.0 95
  78.0419 32.0 32
  80.02991 16.0 16
  83.0117 16.0 16
  84.01717 30.0 30
  84.02174 39.0 39
  89.03694 76.0 76
  90.0427 36.0 36
  90.04849 69.0 69
  90.05558 32.0 32
  91.04317 13.0 13
  91.05901 16.0 16
  94.00151 15.0 15
  94.00725 57.0 57
  94.03709 20.0 20
  95.70805 17.0 17
  97.02715 17.0 17
  97.99855 17.0 17
  102.0478 20.0 20
  103.01868 13.0 13
  103.05472 49.0 49
  107.05032 16.0 16
  108.01796 36.0 36
  108.02328 13.0 13
  111.0029 16.0 16
  112.0118 89.0 89
  112.019 140.0 140
  113.02356 36.0 36
  113.42519 20.0 20
  114.02235 20.0 20
  115.05134 45.0 45
  117.07328 39.0 39
  117.91022 13.0 13
  117.92804 15.0 15
  118.04167 1000.0 999
  119.04046 35.0 35
  119.04852 52.0 52
  119.72357 13.0 13
  120.05225 24.0 24
  121.02648 21.0 21
  121.03233 52.0 52
  122.01158 13.0 13
  123.00913 72.0 72
  125.02371 16.0 16
  126.0519 24.0 24
  127.04709 32.0 32
  127.05488 131.0 131
  128.06116 418.0 418
  128.07014 14.0 14
  128.42697 17.0 17
  129.06734 51.0 51
  129.07257 47.0 47
  130.03983 36.0 36
  131.04533 18.0 18
  131.05327 52.0 52
  132.05733 22.0 22
  134.03598 18.0 18
  136.00218 14.0 14
  137.0224 16.0 16
  138.04286 14.0 14
  138.99858 35.0 35
  140.01051 639.0 638
  140.02151 61.0 61
  140.05359 27.0 27
  140.2354 16.0 16
  140.97781 15.0 15
  141.00687 17.0 17
  141.01677 16.0 16
  142.03664 37.0 37
  143.04056 17.0 17
  145.01001 19.0 19
  145.02657 36.0 36
  145.05518 14.0 14
  145.06792 59.0 59
  153.01483 18.0 18
  154.01616 14.0 14
  155.04736 487.0 487
  156.05008 29.0 29
  157.05826 16.0 16
  157.06439 34.0 34
  162.03296 19.0 19
  163.00331 19.0 19
  166.037 32.0 32
  167.0471 55.0 55
  168.00725 522.0 521
  169.00934 64.0 64
  169.02036 32.0 32
  171.03551 17.0 17
  171.04767 34.0 34
  173.06021 14.0 14
  182.99672 17.0 17
  183.04332 59.0 59
  183.05331 42.0 42
  184.04944 144.0 144
  184.05618 47.0 47
  185.05081 30.0 30
  185.06966 17.0 17
  187.04362 18.0 18
  192.01205 20.0 20
  193.01665 16.0 16
  195.03874 33.0 33
  201.05051 51.0 51
  211.03877 78.0 78
  211.04796 82.0 82
  212.0451 34.0 34
  212.05576 26.0 26
  213.05678 65.0 65
  214.21535 16.0 16
  223.03891 14.0 14
  224.04474 21.0 21
  229.02473 15.0 15
  229.04556 108.0 108
  229.22765 16.0 16
  230.05597 27.0 27
  239.02914 21.0 21
  239.0374 28.0 28
  239.82677 17.0 17
  240.03922 21.0 21
  240.95639 19.0 19
  241.04868 59.0 59
  251.04649 17.0 17
  258.05273 17.0 17
  259.05313 16.0 16
  260.02213 13.0 13
  267.01758 15.0 15
  267.03571 20.0 20
  269.0379 13.0 13
  269.25592 15.0 15
  271.12286 20.0 20
  284.01978 14.0 14
  285.00879 18.0 18
  285.02744 116.0 116
  285.04178 265.0 265
  286.03867 30.0 30
  287.05234 17.0 17
//