ACCESSION: MSBNK-RIKEN-PR307535
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$SPLASH: splash10-001l-0290000000-3238b6cc4e0078ca19a8
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  94.00681 14.0 14
  110.00211 30.0 30
  120.01311 14.0 14
  120.02159 16.0 16
  121.0701 14.0 14
  122.00444 14.0 14
  131.04979 24.0 24
  132.01976 73.0 73
  133.02667 137.0 137
  135.0076 36.0 36
  140.05702 14.0 14
  141.0312 20.0 20
  142.03847 14.0 14
  146.03568 18.0 18
  148.01778 14.0 14
  150.99437 19.0 19
  151.00218 81.0 81
  153.89816 21.0 21
  154.03683 18.0 18
  155.04166 15.0 15
  156.05724 47.0 47
  157.05524 20.0 20
  161.99709 16.0 16
  163.00304 176.0 176
  168.13611 14.0 14
  171.03799 16.0 16
  171.04601 19.0 19
  172.04138 16.0 16
  172.05031 36.0 36
  172.0605 15.0 15
  182.0347 15.0 15
  182.76868 14.0 14
  183.04013 33.0 33
  184.05125 42.0 42
  187.04263 16.0 16
  190.98444 20.0 20
  190.9971 270.0 270
  192.00348 14.0 14
  199.01944 14.0 14
  199.03885 63.0 63
  199.04684 75.0 75
  200.04924 433.0 433
  201.03682 15.0 15
  201.05093 26.0 26
  201.14117 14.0 14
  202.02345 15.0 15
  210.03391 16.0 16
  211.03123 108.0 108
  212.05202 73.0 73
  227.03212 450.0 450
  227.04819 36.0 36
  228.03831 192.0 192
  228.05296 14.0 14
  229.03052 16.0 16
  229.05112 30.0 30
  238.02534 77.0 77
  239.0275 139.0 139
  239.03922 127.0 127
  240.04332 512.0 511
  240.05789 33.0 33
  240.394 17.0 17
  241.03558 31.0 31
  241.04933 14.0 14
  242.05145 30.0 30
  255.02734 213.0 213
  255.03586 197.0 197
  256.03464 108.0 108
  256.04865 20.0 20
  256.18866 14.0 14
  256.48788 15.0 15
  257.03531 14.0 14
  267.00833 14.0 14
  267.03131 34.0 34
  267.0452 20.0 20
  269.03311 17.0 17
  271.5697 16.0 16
  283.01831 283.0 283
  283.02777 239.0 239
  284.02881 1000.0 999
  284.05353 30.0 30
  285.02759 32.0 32
  285.03961 97.0 97
  285.05502 27.0 27
  286.04572 15.0 15
//