MassBank Record: PB005762



 Reserpine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005762
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2261
COMMENT: CONFIDENCE: confident structure

CH$NAME: Reserpine CH$NAME: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]- 3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C33H40N2O9 CH$EXACT_MASS: 608.27338 CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N CH$LINK: PUBCHEM CID:5770
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0002009000-f6df1d086abaff8888d5 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 174.089 90.090 8 192.100 10.010 0 195.062 520.520 51 196.066 30.030 2 215.115 20.020 1 224.125 30.030 2 236.125 100.100 9 333.153 10.010 0 336.154 20.020 1 348.156 10.010 0 354.163 10.010 0 365.180 170.170 16 366.179 30.030 2 368.174 50.050 4 369.176 10.010 0 380.182 20.020 1 397.207 2402.402 239 398.210 420.420 41 399.209 10.010 0 413.203 20.020 1 434.176 20.020 1 436.191 90.090 8 437.192 10.010 0 448.190 280.280 27 449.194 40.040 3 577.246 110.110 10 578.249 30.030 2 591.262 10.010 0 592.251 10.010 0 608.793 10.010 0 609.273 10000.000 999 609.853 10.010 0 609.946 10.010 0 610.276 2562.562 255 611.279 130.130 12 //