MassBank Record: PR310604



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

ACCESSION: PR310604
RECORD_TITLE: (+)-Chelidonine; 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$NAME: Chelidonin CH$NAME: (+)-Chelidonine CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)- CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C20H19NO5 CH$EXACT_MASS: 353.126323 CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 CH$LINK: CAS 476-32-4 CH$LINK: CHEMSPIDER 171216 CH$LINK: COMPTOX DTXSID10878474 CH$LINK: INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N CH$LINK: PUBCHEM CID:197810
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.53 AC$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$FOCUSED_ION: PRECURSOR_M/Z 354.1336
PK$SPLASH: splash10-0ufr-0298000000-68745693182d8e8696ac PK$NUM_PEAK: 231 PK$PEAK: m/z int. rel.int. 79.05844 19.0 1 87.67391 20.0 1 118.06641 20.0 1 131.04919 57.0 4 132.04884 25.0 2 133.02844 21.0 2 135.03023 43.0 3 135.04161 405.0 29 135.04735 249.0 18 136.03738 20.0 1 136.04517 83.0 6 139.16557 18.0 1 143.03654 25.0 2 143.04625 140.0 10 144.05417 17.0 1 146.05836 75.0 5 147.03915 22.0 2 147.06039 18.0 1 147.07605 17.0 1 148.04683 24.0 2 148.05539 19.0 1 149.02054 20.0 1 149.05304 24.0 2 151.03822 57.0 4 151.04807 17.0 1 151.90622 23.0 2 159.04448 153.0 11 160.07651 37.0 3 161.05954 392.0 28 163.01836 27.0 2 163.02771 93.0 7 163.03963 593.0 43 164.03889 44.0 3 165.51772 20.0 1 166.08417 18.0 1 172.05151 21.0 2 173.05771 117.0 8 173.0676 65.0 5 174.06264 25.0 2 174.07054 23.0 2 175.039 18.0 1 175.06262 26.0 2 176.06444 40.0 3 176.07362 125.0 9 176.1282 17.0 1 177.54893 20.0 1 178.07254 21.0 2 178.08221 105.0 8 179.08206 60.0 4 179.09286 44.0 3 180.08136 45.0 3 180.09068 28.0 2 187.03181 39.0 3 188.03931 44.0 3 188.07042 249.0 18 189.0498 19.0 1 189.06964 1814.0 131 190.07542 289.0 21 191.07654 38.0 3 191.08287 69.0 5 191.09633 54.0 4 192.05247 17.0 1 196.65675 35.0 3 198.36676 25.0 2 198.64166 18.0 1 200.04848 17.0 1 201.0569 19.0 1 202.63246 20.0 1 202.9467 18.0 1 204.50706 17.0 1 204.94005 20.0 1 205.06456 83.0 6 205.07509 72.0 5 206.06821 54.0 4 206.98729 17.0 1 207.0787 335.0 24 207.09622 35.0 3 207.93628 28.0 2 208.08073 38.0 3 208.63635 17.0 1 209.06702 18.0 1 210.69432 20.0 1 211.76921 24.0 2 216.99997 19.0 1 217.03604 20.0 1 217.0636 1055.0 76 217.89752 25.0 2 218.07004 304.0 22 218.08006 68.0 5 218.29897 18.0 1 219.07507 168.0 12 219.08887 61.0 4 220.7003 49.0 4 221.08836 24.0 2 222.07684 47.0 3 226.59639 31.0 2 228.73769 33.0 2 230.0618 19.0 1 233.05417 20.0 1 234.04539 20.0 1 235.07312 241.0 17 235.08582 53.0 4 236.07533 40.0 3 236.09311 42.0 3 237.09062 214.0 15 238.06892 18.0 1 238.08086 30.0 2 238.10333 104.0 8 240.08502 25.0 2 240.10088 21.0 2 244.09346 17.0 1 244.65971 21.0 2 244.83461 34.0 2 245.03522 18.0 1 245.0473 17.0 1 245.06755 107.0 8 246.05623 79.0 6 246.06857 28.0 2 247.02437 17.0 1 247.0481 34.0 2 247.07574 4234.0 306 247.44249 23.0 2 247.75719 18.0 1 247.79761 18.0 1 248.03896 39.0 3 248.04892 18.0 1 248.07918 1019.0 74 248.09676 84.0 6 248.14807 17.0 1 248.21564 17.0 1 248.28897 33.0 2 249.06749 19.0 1 249.08151 130.0 9 250.06941 20.0 1 251.06714 24.0 2 251.08003 19.0 1 255.34242 27.0 2 257.50189 17.0 1 258.34872 18.0 1 263.03824 33.0 2 263.05634 51.0 4 263.06763 102.0 7 265.06738 75.0 5 265.07962 113.0 8 265.09329 151.0 11 265.14941 17.0 1 265.5025 20.0 1 266.08734 76.0 5 266.10495 36.0 3 267.06662 29.0 2 270.62799 20.0 1 273.49219 24.0 2 274.30634 38.0 3 275.04111 26.0 2 275.07123 8948.0 646 275.12302 18.0 1 275.57895 42.0 3 275.9935 17.0 1 276.07675 2070.0 149 276.28214 25.0 2 277.06549 69.0 5 277.08014 376.0 27 277.13223 35.0 3 277.96878 23.0 2 278.0582 54.0 4 278.11523 19.0 1 278.94199 17.0 1 279.06839 19.0 1 279.08606 31.0 2 279.11301 33.0 2 280.07986 31.0 2 281.07068 21.0 2 286.02676 25.0 2 288.07358 20.0 1 292.07956 17.0 1 293.06332 38.0 3 293.08081 275.0 20 294.0777 20.0 1 294.08694 17.0 1 295.06653 25.0 2 295.0979 287.0 21 296.09863 240.0 17 296.59753 20.0 1 297.09125 39.0 3 297.26797 21.0 2 297.73373 17.0 1 297.98077 19.0 1 302.87146 20.0 1 303.06665 50.0 4 305.08096 2118.0 153 306.04031 32.0 2 306.08194 391.0 28 306.09344 79.0 6 306.22449 43.0 3 306.29633 17.0 1 306.56326 24.0 2 307.06732 25.0 2 307.09558 110.0 8 307.10992 63.0 5 307.12766 22.0 2 307.80923 38.0 3 308.08142 40.0 3 308.09796 60.0 4 308.1246 18.0 1 319.06473 19.0 1 321.07812 30.0 2 323.05582 121.0 9 323.09192 2789.0 201 324.09656 477.0 34 324.12683 24.0 2 325.11844 36.0 3 325.69699 31.0 2 326.10645 17.0 1 333.16104 21.0 2 335.12158 28.0 2 336.06857 21.0 2 336.11081 240.0 17 336.12506 482.0 35 337.12674 69.0 5 338.13696 21.0 2 345.3035 21.0 2 352.11374 18.0 1 352.13159 34.0 2 353.11539 28.0 2 353.12952 39.0 3 353.79672 22.0 2 354.06714 18.0 1 354.08606 98.0 7 354.1337 13845.0 999 354.18436 300.0 22 354.22012 17.0 1 //

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