ACCESSION: MSBNK-RIKEN-PR303707
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$SPLASH: splash10-014l-1910000000-a814c115616d4d2d5aec
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  66.01076 18.0 18
  66.21908 17.0 17
  68.99276 96.0 96
  68.998 205.0 205
  70.00444 214.0 214
  75.85779 15.0 15
  77.04166 22.0 22
  79.01431 13.0 13
  79.02322 16.0 16
  80.02326 13.0 13
  80.61922 13.0 13
  81.02959 16.0 16
  82.00874 17.0 17
  84.01836 114.0 114
  85.1552 13.0 13
  89.03899 147.0 147
  90.04225 15.0 15
  90.04964 14.0 14
  91.04916 37.0 37
  91.0556 58.0 58
  94.00161 16.0 16
  94.00788 63.0 63
  95.01151 24.0 24
  96.99476 19.0 19
  101.04393 30.0 30
  101.08564 16.0 16
  102.04418 60.0 60
  102.06882 20.0 20
  103.0481 13.0 13
  103.05386 29.0 29
  104.06387 16.0 16
  105.58479 15.0 15
  106.03876 20.0 20
  106.047 20.0 20
  107.00375 22.0 22
  107.01512 13.0 13
  107.05154 17.0 17
  108.02094 18.0 18
  111.97619 16.0 16
  112.00518 16.0 16
  112.01496 227.0 227
  113.01854 53.0 53
  114.02074 13.0 13
  114.04485 16.0 16
  115.05391 20.0 20
  115.05955 56.0 56
  117.06715 42.0 42
  118.02111 16.0 16
  118.04108 1000.0 999
  118.81604 16.0 16
  119.00799 13.0 13
  119.04417 140.0 140
  121.02551 31.0 31
  121.99998 16.0 16
  124.01687 14.0 14
  125.78065 13.0 13
  126.04195 16.0 16
  127.05237 126.0 126
  128.05115 18.0 18
  128.06117 284.0 284
  128.06819 108.0 108
  128.09026 18.0 18
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  131.04663 31.0 31
  133.02258 26.0 26
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  137.04437 14.0 14
  139.0011 14.0 14
  139.05411 67.0 67
  139.05951 27.0 27
  140.00941 606.0 605
  140.0154 237.0 237
  141.51154 27.0 27
  142.04483 35.0 35
  143.04594 16.0 16
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  145.06448 56.0 56
  146.07632 13.0 13
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  155.0493 350.0 350
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  156.05513 89.0 89
  157.06114 16.0 16
  159.04919 76.0 76
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  166.04697 63.0 63
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  168.0029 264.0 264
  168.99908 39.0 39
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  171.04305 20.0 20
  173.05379 16.0 16
  173.05916 38.0 38
  183.02397 13.0 13
  183.04514 117.0 117
  184.0415 24.0 24
  184.0544 66.0 66
  185.05128 14.0 14
  186.06366 31.0 31
  187.02686 13.0 13
  187.89607 26.0 26
  192.76283 14.0 14
  194.03424 25.0 25
  194.03969 13.0 13
  197.01875 16.0 16
  197.86391 18.0 18
  200.05731 21.0 21
  201.05405 33.0 33
  202.06529 15.0 15
  211.02908 69.0 69
  211.04237 44.0 44
  212.02704 19.0 19
  212.05437 38.0 38
  214.05444 14.0 14
  215.03084 16.0 16
  229.04559 83.0 83
  230.0545 14.0 14
  239.01675 16.0 16
  239.02895 65.0 65
  239.04114 15.0 15
  240.03825 34.0 34
  240.05135 32.0 32
  241.03903 39.0 39
  241.05252 64.0 64
  257.04071 63.0 63
  257.05679 30.0 30
  258.06763 21.0 21
  267.01468 30.0 30
  267.03607 35.0 35
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  285.0358 200.0 200
  285.05463 26.0 26
  286.05005 32.0 32
//