MassBank Record: PB005926



 Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005926
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2522
COMMENT: CONFIDENCE: confident structure

CH$NAME: Tetrahydropapaveroline CH$NAME: 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C16H17NO4 CH$EXACT_MASS: 287.11576 CH$SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O CH$IUPAC: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 CH$LINK: INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:18519
AC$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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03k9-0920000000-0fea3d6de92f4642847e PK$NUM_PEAK: 132 PK$PEAK: m/z int. rel.int. 115.052 2732.733 272 116.054 270.270 26 117.044 10.010 0 117.065 20.020 1 118.061 70.070 6 119.046 100.100 9 121.065 30.030 2 123.042 9259.259 924 124.046 520.520 51 125.051 10.010 0 128.059 10.010 0 130.038 10.010 0 131.047 180.180 17 133.063 310.310 30 134.062 30.030 2 135.040 50.050 4 136.050 80.080 7 137.058 1111.111 110 138.061 70.070 6 141.070 20.020 1 142.042 10.010 0 142.073 10.010 0 143.047 5835.836 582 144.052 790.791 78 145.060 70.070 6 146.057 140.140 13 147.043 520.520 51 148.042 100.100 9 149.046 1061.061 105 149.066 20.020 1 150.057 50.050 4 151.053 20.020 1 152.061 100.100 9 153.066 100.100 9 154.075 30.030 2 155.050 10.010 0 155.084 60.060 5 160.051 200.200 19 160.998 10.010 0 161.057 2072.072 206 162.064 380.380 37 163.043 10.010 0 163.065 50.050 4 164.068 10000.000 999 165.071 930.931 92 167.081 60.060 5 167.167 10.010 0 168.054 70.070 6 169.063 70.070 6 169.098 40.040 3 170.107 10.010 0 173.054 30.030 2 176.060 50.050 4 177.068 100.100 9 178.076 1151.151 114 179.082 2172.172 216 180.085 210.210 20 181.063 180.180 17 182.038 10.010 0 182.070 150.150 14 183.076 50.050 4 184.049 10.010 0 184.070 10.010 0 186.067 10.010 0 187.069 10.010 0 189.065 350.350 34 190.072 70.070 6 192.053 70.070 6 193.058 30.030 2 195.078 100.100 9 196.047 10.010 0 197.059 190.190 18 197.079 70.070 6 198.060 50.050 4 199.068 30.030 2 200.085 10.010 0 205.060 160.160 15 206.070 160.160 15 207.077 1891.892 188 207.155 10.010 0 208.081 340.340 33 208.246 10.010 0 209.057 40.040 3 209.103 10.010 0 210.065 2182.182 217 210.151 20.020 1 211.069 460.460 45 212.067 10.010 0 212.091 10.010 0 213.056 210.210 20 213.088 50.050 4 214.056 70.070 6 214.108 10.010 0 217.058 100.100 9 217.702 10.010 0 218.065 70.070 6 220.053 90.090 8 221.054 160.160 15 222.070 10.010 0 223.070 190.190 18 224.077 120.120 11 225.087 1321.321 131 226.056 20.020 1 226.086 180.180 17 227.066 70.070 6 228.072 60.060 5 232.983 10.010 0 234.065 150.150 14 235.072 670.671 66 236.078 240.240 23 237.052 100.100 9 238.060 540.540 53 239.066 380.380 37 240.074 30.030 2 241.039 30.030 2 242.054 560.561 55 243.057 80.080 7 249.059 10.010 0 251.066 30.030 2 252.076 10.010 0 253.081 400.400 39 254.083 60.060 5 254.156 10.010 0 255.063 130.130 12 255.120 10.010 0 256.069 890.891 88 256.143 10.010 0 257.070 90.090 8 263.904 10.010 0 264.917 10.010 0 270.416 10.010 0 271.079 20.020 1 //