MassBank Record: PR301523



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

ACCESSION: PR301523
RECORD_TITLE: (-)-Eburnamonine; 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$NAME: (-)-Eburnamonine CH$COMPOUND_CLASS: Eburnan-type alkaloids CH$FORMULA: C19H22N2O CH$EXACT_MASS: 294.398 CH$SMILES: CCC12CCCN3CCC4=C(C13)N(C1=CC=CC=C41)C(=O)C2 CH$IUPAC: InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3 CH$LINK: INCHIKEY WYJAPUKIYAZSEM-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.648283 AC$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$FOCUSED_ION: PRECURSOR_M/Z 295.1804898
PK$SPLASH: splash10-00lv-0940000000-24af5c260e41b0fc9fbd PK$NUM_PEAK: 314 PK$PEAK: m/z int. rel.int. 53.03905 12.0 12 67.04313 23.0 23 67.05728 48.0 48 68.04987 42.0 42 69.06923 12.0 12 70.06841 43.0 43 77.03619 11.0 11 78.03575 13.0 13 78.05966 15.0 15 78.79813 10.0 10 79.05567 92.0 92 80.05376 29.0 29 81.03716 30.0 30 81.06554 13.0 13 82.03367 24.0 24 82.06555 63.0 63 82.42215 9.0 9 83.047 9.0 9 84.07242 23.0 23 84.08125 20.0 20 84.08598 11.0 11 85.08445 20.0 20 91.04951 14.0 14 91.05577 73.0 73 91.06339 9.0 9 92.05362 9.0 9 92.06014 8.0 8 93.05807 31.0 31 93.06771 11.0 11 93.07426 40.0 40 93.70576 10.0 10 94.06457 32.0 32 95.04216 9.0 9 95.05205 11.0 11 95.06905 13.0 13 95.07449 11.0 11 95.08672 78.0 78 96.08266 31.0 31 96.89714 11.0 11 97.49998 12.0 12 98.09704 14.0 14 103.05454 33.0 33 103.06082 9.0 9 104.05924 22.0 22 105.03413 18.0 18 105.05076 12.0 12 105.05872 22.0 22 106.06197 12.0 12 106.0798 12.0 12 107.06979 11.0 11 107.08463 25.0 25 108.05716 27.0 27 109.08615 84.0 84 110.09582 13.0 13 110.10496 22.0 22 111.08166 16.0 16 111.09293 10.0 10 112.10653 8.0 8 112.11319 10.0 10 115.05456 84.0 84 115.06463 19.0 19 115.13603 8.0 8 116.04253 9.0 9 116.0489 27.0 27 116.05614 42.0 42 117.0594 82.0 82 117.0761 37.0 37 117.94453 12.0 12 118.06771 58.0 58 119.0457 44.0 44 119.07082 46.0 46 119.6387 11.0 11 120.04274 12.0 12 120.05523 32.0 32 120.0729 19.0 19 121.0529 16.0 16 121.06437 19.0 19 121.0741 10.0 10 122.09277 10.0 10 122.12012 8.0 8 124.0815 17.0 17 124.11359 9.0 9 125.5062 13.0 13 127.04919 30.0 30 127.0573 32.0 32 128.04889 33.0 33 128.06203 131.0 131 128.07246 8.0 8 129.05179 15.0 15 129.06355 40.0 40 129.07454 69.0 69 129.08748 13.0 13 130.05525 8.0 8 130.06616 150.0 150 130.07622 15.0 15 130.98174 9.0 9 131.0639 10.0 10 131.07278 58.0 58 131.0842 12.0 12 132.0652 13.0 13 132.07245 12.0 12 132.08177 10.0 10 133.06664 8.0 8 134.0992 24.0 24 139.55107 12.0 12 140.04584 8.0 8 141.07121 48.0 48 142.047 12.0 12 142.06926 33.0 33 142.07771 23.0 23 143.06212 15.0 15 143.07195 44.0 44 143.08243 42.0 42 143.9919 9.0 9 144.02362 11.0 11 144.04527 15.0 15 144.08174 350.0 350 145.08492 14.0 14 150.0818 10.0 10 150.09647 19.0 19 151.05219 10.0 10 152.06065 57.0 57 152.07346 17.0 17 152.10703 10.0 10 153.06494 42.0 42 153.07277 8.0 8 153.08296 16.0 16 154.05151 8.0 8 154.06682 212.0 212 154.07884 21.0 21 154.15829 17.0 17 155.07297 189.0 189 155.08859 13.0 13 156.06963 32.0 32 156.08037 86.0 86 156.63765 10.0 10 157.06056 8.0 8 157.08199 12.0 12 157.09311 39.0 39 158.0614 10.0 10 158.08385 12.0 12 158.09547 10.0 10 158.10475 12.0 12 159.06451 8.0 8 165.06273 16.0 16 165.07249 49.0 49 166.06667 56.0 56 167.04721 10.0 10 167.06544 192.0 192 167.07472 729.0 728 168.05659 25.0 25 168.07387 220.0 220 168.08241 589.0 588 169.06892 9.0 9 169.07706 30.0 30 169.08725 114.0 114 169.19832 11.0 11 170.08847 10.0 10 170.09888 10.0 10 172.05811 10.0 10 172.07742 21.0 21 177.06509 10.0 10 177.0907 10.0 10 177.17754 10.0 10 178.06297 11.0 11 178.07896 51.0 51 179.07304 61.0 61 179.08382 35.0 35 180.06354 43.0 43 180.08116 1000.0 999 180.89261 9.0 9 181.04605 9.0 9 181.08633 342.0 342 181.09624 116.0 116 182.06065 42.0 42 182.09523 193.0 193 182.10394 101.0 101 183.07173 14.0 14 183.0986 37.0 37 184.08743 9.0 9 184.10814 18.0 18 184.11635 49.0 49 185.10425 9.0 9 185.11815 11.0 11 191.07082 60.0 60 191.08223 68.0 68 192.0764 98.0 98 192.08549 244.0 244 192.10193 9.0 9 193.05312 13.0 13 193.07497 92.0 92 193.09056 221.0 221 193.10725 15.0 15 193.62814 8.0 8 194.05246 21.0 21 194.0634 31.0 31 194.09637 753.0 752 194.13229 9.0 9 194.26358 9.0 9 194.77972 12.0 12 195.07597 26.0 26 195.1032 317.0 317 196.04456 9.0 9 196.05264 22.0 22 196.07639 405.0 405 196.10635 31.0 31 196.12544 36.0 36 197.07774 97.0 97 197.08714 117.0 117 198.09511 18.0 18 198.12408 11.0 11 198.13261 10.0 10 202.08311 10.0 10 203.07469 11.0 11 203.08852 9.0 9 203.10051 8.0 8 204.07071 38.0 38 204.08176 45.0 45 205.08926 106.0 106 205.95085 10.0 10 206.07947 21.0 21 206.09848 296.0 296 206.84514 9.0 9 207.04909 13.0 13 207.06631 62.0 62 207.08611 34.0 34 207.09961 104.0 104 208.06787 41.0 41 208.07877 124.0 124 208.09729 45.0 45 208.11368 172.0 172 208.12723 15.0 15 209.08017 99.0 99 209.12032 54.0 54 209.68507 8.0 8 210.08893 146.0 146 210.10135 58.0 58 210.13477 51.0 51 211.10115 101.0 101 211.1098 35.0 35 212.09196 8.0 8 212.10107 23.0 23 212.10867 38.0 38 216.07318 10.0 10 217.08899 34.0 34 218.10017 30.0 30 219.10101 20.0 20 219.11006 12.0 12 219.77051 13.0 13 220.07417 105.0 105 220.10083 24.0 24 220.11566 59.0 59 220.13042 13.0 13 221.06856 9.0 9 221.07867 21.0 21 221.09222 51.0 51 221.11989 52.0 52 222.08362 158.0 158 222.09558 271.0 271 222.12273 35.0 35 222.51474 16.0 16 223.04735 11.0 11 223.08444 21.0 21 223.09885 166.0 166 223.11139 31.0 31 223.12663 162.0 162 223.13928 19.0 19 223.54913 8.0 8 223.89496 8.0 8 223.95631 9.0 9 224.07552 12.0 12 224.10493 281.0 281 224.1237 41.0 41 224.13821 100.0 100 225.10176 52.0 52 225.11798 48.0 48 225.16275 12.0 12 226.11719 8.0 8 228.06749 12.0 12 229.0155 10.0 10 229.09283 20.0 20 230.09908 14.0 14 233.08624 10.0 10 233.09624 10.0 10 234.09198 78.0 78 235.10074 71.0 71 235.1346 26.0 26 236.08012 11.0 11 236.10001 95.0 95 236.11043 282.0 282 236.13274 14.0 14 236.14323 11.0 11 237.09024 11.0 11 237.10384 24.0 24 237.11934 141.0 141 237.67702 15.0 15 238.12033 58.0 58 238.129 49.0 49 238.14716 12.0 12 238.89911 8.0 8 239.1214 21.0 21 239.1302 21.0 21 240.1281 12.0 12 246.14066 10.0 10 248.10875 38.0 38 249.12134 22.0 22 249.15965 10.0 10 250.12666 11.0 11 252.13104 30.0 30 252.14433 22.0 22 253.67981 22.0 22 254.14545 11.0 11 255.08257 8.0 8 262.13919 10.0 10 //

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