MassBank Record: PB005882



 Laudanosine; 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: PB005882
RECORD_TITLE: Laudanosine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2441
COMMENT: CONFIDENCE: confident structure

CH$NAME: Laudanosine CH$NAME: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C21H27NO4 CH$EXACT_MASS: 357.19401 CH$SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 CH$LINK: INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:15548
AC$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$SPLASH: splash10-0a4i-0394000000-234e708f1e5acd6c3706 PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 135.043 10.020 0 136.051 30.060 2 139.074 10.020 0 145.065 10.020 0 150.065 40.080 3 151.074 1182.365 117 152.077 80.160 7 158.071 90.180 8 159.077 30.060 2 162.088 10.020 0 163.074 20.040 1 165.089 450.902 44 166.093 30.060 2 173.081 10.020 0 174.066 210.421 20 175.074 30.060 2 176.090 10.020 0 177.088 60.120 5 178.088 10.020 0 179.102 10.020 0 188.102 30.060 2 189.089 1973.948 196 190.090 230.461 22 191.094 100.200 9 192.099 60.120 5 193.107 20.040 1 194.115 10.020 0 203.103 30.060 2 204.102 10.020 0 205.106 10.020 0 205.984 10.020 0 206.115 10000.000 999 207.118 981.964 97 208.121 20.040 1 220.131 30.060 2 223.108 20.040 1 224.117 30.060 2 240.112 20.040 1 241.118 10.020 0 251.104 10.020 0 252.111 30.060 2 253.118 20.040 1 254.108 10.020 0 255.134 100.200 9 256.137 10.020 0 263.104 10.020 0 264.111 60.120 5 265.115 30.060 2 266.123 20.040 1 267.130 10.020 0 268.106 60.120 5 269.120 30.060 2 270.122 10.020 0 280.107 30.060 2 281.113 100.200 9 282.118 20.040 1 283.129 110.220 10 284.137 100.200 9 285.132 20.040 1 287.160 10.020 0 295.129 140.281 13 296.137 791.583 78 297.137 150.301 14 298.126 30.060 2 299.126 40.080 3 300.132 90.180 8 301.139 40.080 3 310.149 10.020 0 312.132 290.581 28 313.135 50.100 4 314.147 10.020 0 315.155 390.782 38 316.158 50.100 4 325.138 10.020 0 326.164 20.040 1 327.155 2194.389 218 328.159 380.762 37 329.169 90.180 8 330.173 10.020 0 341.171 10.020 0 343.173 30.060 2 358.197 2124.249 211 359.200 380.762 37 360.199 10.020 0 //