MassBank Record: PR301103



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

ACCESSION: PR301103
RECORD_TITLE: (+)-Corydaline; 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$NAME: (+)-Corydaline CH$COMPOUND_CLASS: Protoberberine alkaloids and derivatives CH$FORMULA: C22H27NO4 CH$EXACT_MASS: 369.461 CH$SMILES: COC1=C(OC)C=C2[C@H]3[C@@H](C)C4=C(CN3CCC2=C1)C(OC)=C(OC)C=C4 CH$IUPAC: InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 CH$LINK: INCHIKEY VRSRXLJTYQVOHC-YEJXKQKISA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.8644 AC$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$FOCUSED_ION: PRECURSOR_M/Z 370.2012848
PK$SPLASH: splash10-004l-0910000000-9d967d8bc984fa5b0e1f PK$NUM_PEAK: 256 PK$PEAK: m/z int. rel.int. 77.01691 5.0 5 77.04223 15.0 15 78.04697 5.0 5 79.05172 27.0 27 79.05716 22.0 22 91.03149 6.0 6 91.05116 42.0 42 91.05748 24.0 24 92.0548 10.0 10 93.06786 21.0 21 103.05406 57.0 57 104.05741 11.0 11 104.063 32.0 32 105.07048 140.0 140 106.03909 12.0 12 107.05001 71.0 71 107.08562 18.0 18 108.05849 16.0 16 109.02928 5.0 5 109.05773 6.0 6 109.06626 8.0 8 115.05064 7.0 7 115.05642 21.0 21 117.06289 6.0 6 117.06772 15.0 15 117.07914 6.0 6 118.03677 13.0 13 118.04657 29.0 29 118.05742 6.0 6 118.06449 9.0 9 118.0722 8.0 8 119.04801 29.0 29 119.05296 16.0 16 119.08344 15.0 15 120.04955 7.0 7 120.05518 23.0 23 120.06632 9.0 9 120.08408 5.0 5 121.05437 6.0 6 121.06508 130.0 130 122.06493 14.0 14 122.07064 15.0 15 122.07719 12.0 12 124.0498 6.0 6 128.06339 9.0 9 130.06308 41.0 41 131.05124 53.0 53 131.07297 344.0 344 132.05437 17.0 17 132.0773 44.0 44 132.95955 5.0 5 133.03139 8.0 8 133.05148 18.0 18 133.06599 86.0 86 134.07057 85.0 85 134.07886 26.0 26 135.04384 194.0 194 135.0699 16.0 16 135.07971 57.0 57 136.05167 91.0 91 137.09714 8.0 8 138.0632 10.0 10 143.05681 6.0 6 143.07013 6.0 6 143.08133 5.0 5 144.05293 9.0 9 145.06348 20.0 20 145.0883 11.0 11 146.05659 17.0 17 146.06459 31.0 31 146.07356 36.0 36 147.03961 11.0 11 147.06592 88.0 88 147.07668 48.0 48 148.0424 11.0 11 148.05373 18.0 18 148.07594 517.0 516 149.04848 5.0 5 149.06157 87.0 87 149.07837 69.0 69 150.06702 278.0 278 150.08017 25.0 25 151.05724 8.0 8 151.07214 67.0 67 151.08018 34.0 34 152.07748 8.0 8 153.61987 5.0 5 157.05649 11.0 11 158.06152 10.0 10 159.06798 116.0 116 159.07579 25.0 25 160.04234 8.0 8 160.07487 121.0 121 160.08907 26.0 26 161.05649 13.0 13 161.08282 46.0 46 162.04173 9.0 9 162.05496 11.0 11 162.06367 17.0 17 162.08635 10.0 10 162.09465 16.0 16 163.07466 21.0 21 164.08397 35.0 35 165.08334 50.0 50 165.09091 170.0 170 166.09427 16.0 16 171.07336 6.0 6 172.06596 6.0 6 172.07404 9.0 9 173.08179 7.0 7 174.05676 71.0 71 174.09177 11.0 11 175.05223 7.0 7 175.09192 6.0 6 176.03091 6.0 6 176.0706 1000.0 999 176.10762 8.0 8 177.05278 10.0 10 177.07806 579.0 578 178.0643 8.0 8 178.07639 34.0 34 178.08644 38.0 38 178.10187 7.0 7 179.09996 6.0 6 188.0679 25.0 25 188.07765 42.0 42 189.0791 26.0 26 189.09209 8.0 8 190.06926 12.0 12 190.08623 163.0 163 190.0948 47.0 47 191.09012 28.0 28 192.06406 6.0 6 192.07954 11.0 11 192.1015 753.0 752 193.10483 107.0 107 193.1188 9.0 9 202.08649 48.0 48 203.08603 6.0 6 203.09544 15.0 15 204.09473 25.0 25 204.10103 14.0 14 205.10533 15.0 15 205.1174 9.0 9 208.09563 7.0 7 215.09158 6.0 6 218.07101 6.0 6 219.07811 9.0 9 219.08662 14.0 14 220.08075 9.0 9 220.09602 6.0 6 221.06953 7.0 7 221.08647 9.0 9 222.10188 6.0 6 231.08392 17.0 17 233.09549 19.0 19 234.06993 6.0 6 234.09921 14.0 14 236.07642 11.0 11 237.07932 10.0 10 237.09172 8.0 8 239.10025 6.0 6 240.07806 6.0 6 245.09241 6.0 6 247.11053 8.0 8 248.09349 9.0 9 249.09404 21.0 21 249.11502 5.0 5 250.08672 28.0 28 250.10384 10.0 10 251.0583 5.0 5 251.06833 6.0 6 251.10208 14.0 14 251.11104 8.0 8 252.07094 9.0 9 254.08994 6.0 6 254.1136 7.0 7 260.0835 5.0 5 261.08679 7.0 7 262.10016 11.0 11 263.09174 11.0 11 263.10709 16.0 16 263.12015 12.0 12 264.07935 7.0 7 264.09201 8.0 8 264.11084 44.0 44 264.14029 5.0 5 265.08246 27.0 27 265.10901 7.0 7 266.07925 6.0 6 266.09354 5.0 5 267.11865 10.0 10 268.09586 7.0 7 268.12341 5.0 5 276.10345 10.0 10 276.12112 10.0 10 277.08966 11.0 11 277.10226 12.0 12 277.11572 12.0 12 277.12271 5.0 5 278.05228 5.0 5 278.08517 29.0 29 278.10294 15.0 15 278.12195 7.0 7 279.09879 12.0 12 280.09158 19.0 19 280.11172 13.0 13 280.13464 6.0 6 281.06088 10.0 10 281.08246 6.0 6 281.11038 9.0 9 281.12164 7.0 7 282.11533 12.0 12 284.16272 6.0 6 288.10733 14.0 14 288.11847 5.0 5 290.13486 8.0 8 291.08755 5.0 5 291.10449 9.0 9 292.09775 37.0 37 294.10446 15.0 15 294.11731 18.0 18 295.07666 7.0 7 295.14105 6.0 6 296.08871 13.0 13 296.12143 12.0 12 296.1351 15.0 15 297.13895 13.0 13 306.09613 12.0 12 306.11087 14.0 14 306.12601 14.0 14 307.10291 9.0 9 307.11688 13.0 13 307.13171 22.0 22 308.13159 8.0 8 309.06439 5.0 5 309.09476 7.0 7 309.1131 6.0 6 309.1391 6.0 6 310.12979 5.0 5 310.14392 5.0 5 310.15302 6.0 6 312.15369 10.0 10 320.12247 5.0 5 321.12662 5.0 5 322.11334 9.0 9 322.13815 7.0 7 322.15756 13.0 13 323.12448 9.0 9 324.12799 9.0 9 325.13159 14.0 14 338.14395 10.0 10 338.15665 9.0 9 339.13864 5.0 5 340.16089 5.0 5 370.19711 9.0 9 //

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