MassBank Record: PR310477

Home Search Record Index Data Privacy Imprint


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

ACCESSION: PR310477
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: Annotation level-1

CH$NAME: Wogonin CH$COMPOUND_CLASS: Flavone O-glycosides 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$CHROMATOGRAPHY: RETENTION_TIME 7.27 AC$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$FOCUSED_ION: PRECURSOR_M/Z 285.07575
PK$SPLASH: splash10-0079-0190000000-b1393adadb2a39c94b34 PK$NUM_PEAK: 187 PK$PEAK: m/z int. rel.int. 56.02421 20.0 1 66.01022 18.0 1 68.97928 19.0 1 78.04556 17.0 1 81.03114 17.0 1 84.00988 28.0 1 84.01456 20.0 1 84.02022 20.0 1 84.02626 22.0 1 103.04974 50.0 2 103.05582 56.0 2 104.05986 50.0 2 105.02835 79.0 3 105.03513 75.0 3 106.0321 30.0 1 109.65001 29.0 1 111.00436 18.0 1 112.01072 41.0 2 112.01698 50.0 2 115.04585 20.0 1 115.05402 64.0 2 116.05041 23.0 1 116.06367 69.0 3 117.06481 37.0 1 118.06434 62.0 2 118.07908 25.0 1 122.4914 28.0 1 126.04272 19.0 1 127.04404 24.0 1 127.05676 20.0 1 128.05309 25.0 1 128.06323 34.0 1 129.06784 36.0 1 131.0466 130.0 5 132.70122 17.0 1 137.02597 36.0 1 138.99471 19.0 1 139.00447 113.0 4 139.05354 72.0 3 139.99902 20.0 1 140.00978 235.0 9 140.05692 97.0 4 140.06535 68.0 3 140.53333 19.0 1 141.00032 18.0 1 141.05376 18.0 1 141.06728 85.0 3 142.01947 20.0 1 142.68594 21.0 1 142.76295 20.0 1 143.03397 24.0 1 143.05489 30.0 1 144.05325 149.0 6 144.06142 77.0 3 145.05846 107.0 4 145.06825 38.0 1 146.05934 19.0 1 147.04285 17.0 1 150.04056 17.0 1 151.03238 17.0 1 151.04669 179.0 7 151.05615 300.0 12 152.01955 20.0 1 152.04285 22.0 1 152.05423 80.0 3 152.0656 29.0 1 153.06531 21.0 1 154.03517 26.0 1 155.04659 247.0 10 155.05467 73.0 3 155.228 30.0 1 156.04761 37.0 1 157.05902 27.0 1 158.06448 24.0 1 159.03464 19.0 1 160.79704 20.0 1 162.90051 22.0 1 163.13278 31.0 1 166.99033 18.0 1 167.99127 16.0 1 168.00301 457.0 18 168.05634 558.0 22 169.02914 21.0 1 169.05525 21.0 1 169.4792 17.0 1 169.5645 22.0 1 170.03055 40.0 2 171.04234 348.0 13 171.15906 17.0 1 172.04881 179.0 7 172.16713 17.0 1 173.05435 45.0 2 178.74818 21.0 1 179.04878 1224.0 47 180.04703 79.0 3 180.05745 42.0 2 182.54877 38.0 1 183.03868 17.0 1 184.32689 20.0 1 185.06204 51.0 2 185.33678 30.0 1 186.06514 20.0 1 186.07243 57.0 2 187.06642 25.0 1 192.86783 17.0 1 193.72108 23.0 1 194.99945 17.0 1 195.04274 44.0 2 196.04091 20.0 1 196.05431 58.0 2 197.05534 103.0 4 199.0267 19.0 1 199.0419 121.0 5 199.26596 25.0 1 200.02626 20.0 1 200.04308 171.0 7 200.05818 17.0 1 200.20012 19.0 1 210.02904 19.0 1 211.06216 20.0 1 211.14311 23.0 1 213.0486 80.0 3 213.06133 45.0 2 213.79065 23.0 1 214.02699 27.0 1 214.05919 24.0 1 219.4734 25.0 1 223.04724 18.0 1 223.90308 24.0 1 224.01561 18.0 1 224.0424 203.0 8 224.05435 100.0 4 224.12492 19.0 1 226.04703 21.0 1 228.20557 17.0 1 228.89859 19.0 1 238.42094 22.0 1 239.06314 20.0 1 241.04645 349.0 14 241.69492 33.0 1 242.03535 24.0 1 242.05324 404.0 16 242.32201 17.0 1 243.05539 17.0 1 243.0645 26.0 1 243.53703 17.0 1 244.0739 33.0 1 250.01762 35.0 1 251.20154 20.0 1 252.01381 21.0 1 252.03989 692.0 27 252.05817 74.0 3 252.19502 24.0 1 253.04601 186.0 7 253.06509 19.0 1 253.89177 18.0 1 261.93387 17.0 1 269.04092 388.0 15 269.05597 88.0 3 269.75394 32.0 1 270.00641 20.0 1 270.01651 76.0 3 270.05081 14912.0 578 270.09995 73.0 3 270.49667 18.0 1 270.84128 20.0 1 270.93542 19.0 1 271.05508 2308.0 89 271.62781 28.0 1 272.05325 249.0 10 272.23047 20.0 1 273.05945 42.0 2 274.63647 24.0 1 274.72766 19.0 1 275.57953 20.0 1 278.89835 37.0 1 280.71259 23.0 1 283.70331 17.0 1 283.90649 17.0 1 284.79276 24.0 1 284.83804 22.0 1 284.98145 43.0 2 285.01224 36.0 1 285.02335 62.0 2 285.03918 105.0 4 285.07596 25764.0 999 285.12555 424.0 16 //