MassBank Record: PB005763



 Reserpine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005763
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052b-0319207000-0b0edf20dde921411913 PK$NUM_PEAK: 125 PK$PEAK: m/z int. rel.int. 148.075 30.060 2 152.045 20.040 1 159.066 10.020 0 160.074 20.040 1 162.091 10.020 0 167.069 10.020 0 174.089 1052.104 104 175.092 70.140 6 176.103 30.060 2 178.084 10.020 0 186.090 10.020 0 188.106 50.100 4 189.102 10.020 0 190.086 10.020 0 192.100 130.261 12 193.095 10.020 0 195.063 3396.794 338 196.066 250.501 24 200.104 50.100 4 201.101 10.020 0 204.100 60.120 5 210.099 10.020 0 212.103 20.040 1 214.105 30.060 2 215.115 170.341 16 216.115 20.040 1 222.109 50.100 4 224.125 420.842 41 225.127 30.060 2 226.120 10.020 0 227.115 20.040 1 228.123 20.040 1 229.130 40.080 3 236.125 961.924 95 237.128 100.200 9 238.126 30.060 2 242.134 30.060 2 250.118 10.020 0 252.133 10.020 0 253.129 20.040 1 254.135 50.100 4 255.115 10.020 0 262.120 10.020 0 264.133 10.020 0 265.131 10.020 0 267.143 10.020 0 274.126 10.020 0 275.128 10.020 0 276.135 20.040 1 281.161 20.040 1 286.133 10.020 0 287.136 20.040 1 288.135 40.080 3 289.141 10.020 0 290.118 20.040 1 294.142 10.020 0 304.128 30.060 2 305.158 10.020 0 306.155 10.020 0 308.137 10.020 0 309.130 10.020 0 316.130 20.040 1 320.154 10.020 0 322.139 90.180 8 323.145 10.020 0 324.147 10.020 0 333.155 90.180 8 334.144 50.100 4 336.156 280.561 27 337.161 60.120 5 338.175 10.020 0 339.163 10.020 0 340.147 10.020 0 341.181 10.020 0 347.170 10.020 0 348.154 180.361 17 349.156 30.060 2 354.164 80.160 7 355.166 10.020 0 365.181 1252.505 124 366.180 250.501 24 367.179 10.020 0 368.174 370.741 36 369.178 80.160 7 379.199 20.040 1 380.181 150.301 14 381.182 30.060 2 382.179 10.020 0 386.192 30.060 2 395.185 10.020 0 396.878 10.020 0 397.207 10000.000 999 397.751 10.020 0 397.859 10.020 0 398.210 1753.507 174 399.211 70.140 6 402.149 30.060 2 404.166 30.060 2 413.202 110.220 10 414.204 30.060 2 416.165 10.020 0 422.176 20.040 1 434.175 170.341 16 435.176 30.060 2 436.191 571.142 56 437.196 80.160 7 448.192 2234.469 222 449.194 400.802 39 450.201 20.040 1 559.237 20.040 1 560.227 10.020 0 577.247 360.721 35 578.248 90.180 8 580.248 20.040 1 591.262 30.060 2 592.252 30.060 2 593.242 10.020 0 608.466 10.020 0 608.760 10.020 0 609.274 9328.657 931 609.736 10.020 0 609.854 10.020 0 609.968 10.020 0 610.277 2434.870 242 611.281 110.220 10 //