MassBank Record: PR303580

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Wogonin; LC-ESI-QTOF; MS2
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PR303580
RECORD_TITLE: Wogonin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Wogonin CH$COMPOUND_CLASS: 8-O-methylated flavonoids CH$FORMULA: C16H12O5 CH$EXACT_MASS: 284.267 CH$SMILES: COC1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 CH$LINK: INCHIKEY XLTFNNCXVBYBSX-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.2724 AC$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$FOCUSED_ION: PRECURSOR_M/Z 285.0757499
PK$SPLASH: splash10-0udi-0900000000-8eca0534edf7fc28998f PK$NUM_PEAK: 190 PK$PEAK: m/z int. rel.int. 56.02615 7.0 7 66.01109 24.0 24 66.01683 9.0 9 67.01302 20.0 20 67.68707 7.0 7 68.98973 12.0 12 68.9975 100.0 100 69.99617 6.0 6 70.0081 10.0 10 76.02686 6.0 6 77.03133 20.0 20 77.03953 67.0 67 78.04996 14.0 14 78.53809 8.0 8 84.01921 222.0 222 85.02378 17.0 17 90.00877 7.0 7 90.05473 6.0 6 91.02106 8.0 8 91.04914 15.0 15 91.05618 7.0 7 94.0008 8.0 8 94.00933 8.0 8 95.00337 7.0 7 96.01115 7.0 7 96.98613 7.0 7 101.03353 10.0 10 102.04698 14.0 14 103.04059 9.0 9 103.04823 63.0 63 103.0553 218.0 218 104.05624 50.0 50 104.06134 115.0 115 105.02916 19.0 19 105.03556 74.0 74 106.04111 9.0 9 108.70361 7.0 7 109.02628 6.0 6 111.00902 14.0 14 112.01635 169.0 169 113.01678 31.0 31 113.03259 7.0 7 113.04272 12.0 12 114.04705 57.0 57 115.0214 9.0 9 115.05341 250.0 250 116.04845 14.0 14 116.05838 146.0 146 116.27268 6.0 6 116.38289 6.0 6 117.06387 27.0 27 117.07412 16.0 16 121.99352 8.0 8 124.00507 7.0 7 125.04153 7.0 7 126.04617 40.0 40 126.05059 11.0 11 127.05418 297.0 297 127.92062 7.0 7 128.05792 78.0 78 128.06767 20.0 20 129.03085 6.0 6 129.03847 14.0 14 129.06726 66.0 66 130.03287 10.0 10 130.0688 8.0 8 130.07584 32.0 32 131.0282 6.0 6 131.04399 64.0 64 131.05179 107.0 107 131.08301 8.0 8 131.24832 12.0 12 137.01959 6.0 6 137.54231 8.0 8 138.04109 12.0 12 138.97615 6.0 6 138.99133 18.0 18 139.00073 87.0 87 139.0083 108.0 108 139.03232 9.0 9 139.0544 552.0 551 140.00868 150.0 150 140.0228 6.0 6 140.06024 282.0 282 140.23891 9.0 9 141.00887 11.0 11 141.0674 119.0 119 142.04225 15.0 15 142.06638 8.0 8 142.07643 9.0 9 142.70859 14.0 14 143.04379 9.0 9 143.0509 16.0 16 143.05948 8.0 8 144.0536 50.0 50 144.05902 109.0 109 145.06238 25.0 25 147.04077 17.0 17 147.05339 13.0 13 149.03769 15.0 15 150.0441 123.0 123 150.05203 61.0 61 151.01532 6.0 6 151.02838 10.0 10 151.05443 1000.0 999 152.01775 8.0 8 152.0453 8.0 8 152.05489 53.0 53 152.06258 72.0 72 153.0314 39.0 39 153.04613 6.0 6 153.05914 9.0 9 153.06836 7.0 7 153.11032 6.0 6 153.95152 7.0 7 154.04117 10.0 10 155.03499 7.0 7 155.05165 114.0 114 156.0504 7.0 7 157.06177 17.0 17 157.07042 28.0 28 158.0686 8.0 8 158.26379 7.0 7 159.04031 7.0 7 160.05319 6.0 6 163.06503 7.0 7 166.99763 26.0 26 167.03012 6.0 6 167.04225 10.0 10 167.05664 6.0 6 168.00441 123.0 123 168.04614 22.0 22 168.05904 121.0 121 168.07391 9.0 9 169.06697 14.0 14 169.07834 11.0 11 169.31554 8.0 8 170.03645 7.0 7 171.01385 6.0 6 171.04008 76.0 76 171.0491 137.0 137 171.0674 6.0 6 172.05423 13.0 13 172.66954 6.0 6 173.05885 21.0 21 177.91702 6.0 6 179.05054 275.0 275 180.05432 52.0 52 183.04564 12.0 12 183.47357 7.0 7 184.05595 8.0 8 185.05656 7.0 7 185.06509 7.0 7 186.06087 6.0 6 187.85088 7.0 7 195.04454 47.0 47 196.05081 9.0 9 196.06229 8.0 8 196.99567 6.0 6 197.04756 18.0 18 197.06371 23.0 23 198.06291 6.0 6 199.03745 9.0 9 199.04529 6.0 6 200.04388 13.0 13 201.03716 6.0 6 213.05913 43.0 43 215.4903 6.0 6 215.5601 6.0 6 223.03148 8.0 8 223.73479 6.0 6 224.00543 8.0 8 224.0403 7.0 7 225.05614 14.0 14 228.15504 9.0 9 241.05124 71.0 71 241.06679 10.0 10 242.06165 28.0 28 243.06317 6.0 6 251.42834 7.0 7 252.04182 10.0 10 253.0466 6.0 6 269.03195 8.0 8 269.04568 37.0 37 270.02789 7.0 7 270.0386 17.0 17 270.05276 34.0 34 270.08115 7.0 7 273.03769 9.0 9 273.21426 6.0 6 //