ACCESSION: MSBNK-RIKEN-PR307541
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$SPLASH: splash10-001i-0910000000-c13d31617cd42e2f8afb
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  60.81062 54.0 54
  65.00172 60.0 60
  65.00739 71.0 71
  91.02025 49.0 49
  92.99339 62.0 62
  94.01018 68.0 68
  95.01535 54.0 54
  104.0259 101.0 101
  105.03178 54.0 54
  117.0334 149.0 149
  117.04192 73.0 73
  125.03986 98.0 98
  129.03227 98.0 98
  130.04182 158.0 158
  131.04816 52.0 52
  132.02138 508.0 507
  133.02625 1000.0 999
  136.98502 62.0 62
  136.99757 52.0 52
  141.02573 52.0 52
  141.03394 106.0 106
  143.04454 73.0 73
  143.05028 117.0 117
  144.0562 62.0 62
  145.02797 49.0 49
  150.9993 52.0 52
  153.02808 101.0 101
  155.04817 367.0 367
  157.03004 54.0 54
  159.04297 103.0 103
  160.98846 54.0 54
  163.00482 125.0 125
  163.01416 52.0 52
  165.00778 52.0 52
  165.03355 49.0 49
  165.99878 57.0 57
  167.04803 62.0 62
  169.02081 52.0 52
  169.02756 54.0 54
  171.04568 52.0 52
  172.05508 49.0 49
  174.05368 52.0 52
  182.03653 220.0 220
  183.03871 54.0 54
  183.05269 52.0 52
  184.04898 49.0 49
  185.0341 57.0 57
  195.04332 65.0 65
  198.0314 149.0 149
  200.04018 163.0 163
  200.04755 90.0 90
  210.02458 57.0 57
  211.04123 109.0 109
  212.19868 54.0 54
  219.93344 54.0 54
  226.0307 52.0 52
  227.0325 54.0 54
//