MassBank Record: PB002164



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

ACCESSION: PB002164
RECORD_TITLE: Salsolinol; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.06.11, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1521
COMMENT: CONFIDENCE: confident structure

CH$NAME: Salsolinol CH$NAME: (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol CH$COMPOUND_CLASS: Natural Product; Isoquinoline Alkaloids CH$FORMULA: C10H13NO2 CH$EXACT_MASS: 179.09463 CH$SMILES: CC1C2=CC(=C(C=C2CCN1)O)O CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 CH$LINK: INCHIKEY IBRKLUSXDYATLG-LURJTMIESA-N CH$LINK: PUBCHEM CID:91588
AC$INSTRUMENT: TSQ 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$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$SPLASH: splash10-00kb-0900000000-6e9f53c92f9b3f912744 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 30.000 156.725 14 31.000 47.883 3 42.000 13.579 0 43.000 50.731 4 44.000 117.897 10 45.000 43.621 3 55.000 40.825 3 56.000 14.933 0 57.000 179.948 16 58.000 31.431 2 59.000 13.340 0 67.000 11.267 0 69.000 210.982 20 70.000 42.663 3 71.000 14.309 0 78.000 13.812 0 79.000 69.407 5 80.000 29.271 1 81.000 11.746 0 83.000 38.408 2 87.000 16.632 0 91.000 487.104 47 92.000 49.745 3 93.000 29.406 1 95.000 16.977 0 97.000 23.749 1 98.000 13.561 0 102.000 14.379 0 105.000 170.058 16 106.000 13.054 0 107.000 188.454 17 108.000 17.058 0 109.000 29.265 1 115.000 961.446 95 116.000 75.928 6 117.000 7299.007 728 119.000 147.676 13 120.000 31.280 2 121.000 26.866 1 123.000 98.953 8 127.000 580.703 57 128.000 47.672 3 130.000 10.018 0 133.000 108.177 9 134.000 53.977 4 135.000 432.350 42 136.000 32.599 2 137.000 883.200 87 138.000 61.228 5 139.000 212.628 20 140.000 53.283 4 144.000 10.152 0 145.000 10000.000 999 146.000 145.370 13 148.000 62.979 5 149.000 16.545 0 151.000 589.367 57 152.000 10.105 0 161.000 15.552 0 162.000 23.381 1 163.000 4883.256 487 164.000 232.495 22 180.000 1498.166 148 181.000 98.988 8 //