MassBank Record: PB005925



 Tetrahydropapaveroline; 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: PB005925
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03k9-0930000000-eb86d1f7598002b19864 PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 115.053 290.290 28 116.058 20.020 1 119.048 30.030 2 123.043 5575.576 556 124.046 330.330 32 131.048 70.070 6 133.064 160.160 15 135.042 30.030 2 137.059 540.540 53 138.062 10.010 0 143.048 3773.774 376 143.129 10.010 0 144.052 310.310 30 145.060 10.010 0 146.059 10.010 0 147.044 60.060 5 148.061 20.020 1 149.056 270.270 26 150.056 10.010 0 152.069 40.040 3 155.081 10.010 0 160.054 20.020 1 161.059 6266.266 625 161.140 20.020 1 162.063 730.731 72 163.068 20.020 1 163.952 10.010 0 164.069 10000.000 999 164.175 10.010 0 165.072 630.631 62 166.075 30.030 2 169.101 10.010 0 178.078 30.030 2 179.084 200.200 19 180.086 10.010 0 183.078 20.020 1 189.065 20.020 1 190.067 10.010 0 195.078 10.010 0 197.060 20.020 1 197.095 40.040 3 201.084 20.020 1 206.070 10.010 0 207.078 730.731 72 208.082 80.080 7 209.059 10.010 0 210.065 200.200 19 211.071 40.040 3 213.088 40.040 3 214.060 20.020 1 215.100 10.010 0 217.063 60.060 5 218.074 20.020 1 223.075 30.030 2 224.077 20.020 1 225.088 1251.251 124 226.091 140.140 13 227.072 10.010 0 234.068 20.020 1 235.072 980.981 97 236.076 100.100 9 238.058 90.090 8 239.066 10.010 0 241.084 20.020 1 242.054 340.340 33 243.068 80.080 7 243.095 50.050 4 251.065 30.030 2 252.077 10.010 0 253.083 1811.812 180 254.086 250.250 24 256.070 490.490 48 257.075 40.040 3 259.095 40.040 3 269.076 70.070 6 270.085 30.030 2 271.093 3153.153 314 272.097 390.390 38 273.103 10.010 0 288.120 580.581 57 288.236 10.010 0 289.125 50.050 4 //