MassBank Record: CB000132



 Na-Desacetylisoretuline; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000132
RECORD_TITLE: Na-Desacetylisoretuline; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Bisindole alkaloids, Indole alkaloids

CH$NAME: Na-Desacetylisoretuline CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C19H24N2O CH$EXACT_MASS: 296.41593 CH$SMILES: C/C=C1/CN2CCC34c5ccccc5NC3[C@H](CO)[C@H]1CC24 CH$IUPAC: InChI=1S/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,13-14,17-18,20,22H,7-11H2,1H3/b12-2-/t13-,14+,17?,18?,19?/m0/s1 CH$LINK: INCHIKEY GNFMIIWVXDLWDU-QDWGTDOJSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0190000000-1dcc7d98663cd936d07b PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 100.5000 393333.0938 30 100.6000 545445.5625 42 100.8000 287376.3438 22 106.2000 368653.3750 28 107.5000 407690.1563 31 107.6000 906268.1250 71 107.7000 1002376.6875 79 107.8000 1050431.0000 83 107.9000 1275514.8750 101 108.0000 1218680.1250 97 108.1000 1204441.8750 95 108.2000 1008902.5000 80 108.3000 980781.8750 77 108.4000 661013.2500 52 108.5000 393214.5313 30 143.5000 427386.4375 33 143.6000 591126.9375 46 143.7000 527173.2500 41 143.8000 710372.8125 56 143.9000 744070.1250 58 144.0000 464524.6875 36 144.1000 527529.1875 41 144.2000 499883.2188 39 144.3000 514477.3125 40 144.4000 458117.3750 35 148.5000 609992.6250 48 148.6000 536665.4375 42 148.7000 887521.0625 70 148.8000 1063008.1250 84 148.9000 1093383.0000 86 149.0000 828906.5625 65 149.1000 850738.6250 67 149.2000 767681.8750 60 149.3000 693049.5625 54 149.4000 657453.7500 51 149.5000 514121.4688 40 149.6000 328074.2500 25 156.1000 283698.1875 21 296.3000 341126.0625 26 296.4000 2276586.0000 182 296.5000 8360377.5000 671 296.6000 10256087.0000 824 296.7000 11329301.0000 910 296.8000 11222397.0000 902 296.9000 11399542.0000 916 297.0000 10758345.0000 864 297.1000 11767486.0000 945 297.2000 12427192.0000 999 297.3000 10054379.0000 808 297.4000 9484372.0000 762 297.5000 7771266.0000 624 297.6000 5165537.5000 414 297.7000 4933335.0000 395 297.8000 4566936.5000 366 297.9000 5065039.0000 406 298.0000 5118551.5000 410 298.1000 5114161.5000 410 298.2000 5164233.0000 414 298.3000 4662096.0000 374 298.4000 4699590.5000 377 298.5000 3746098.0000 300 298.6000 1566807.0000 125 298.7000 1231138.7500 98 298.8000 904251.0000 71 298.9000 2115812.2500 169 299.0000 3110001.7500 249 299.1000 623756.3750 49 299.2000 477457.7813 37 299.3000 387400.5313 30 299.4000 375297.9688 29 299.5000 368534.7188 28 310.6000 469508.0000 36 310.7000 464524.6250 36 310.8000 523257.6563 41 310.9000 624943.0000 49 311.0000 662318.5625 52 311.1000 480305.4375 37 311.2000 466779.1250 36 311.3000 423115.0000 33 311.4000 410419.2188 32 //