MassBank Record: PB002163



 Salsolinol; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB002163
RECORD_TITLE: Salsolinol; LC-ESI-QQ; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03ea-0900000000-bbaa7aafe08efa5dc301 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 29.000 14.603 0 30.000 20.216 1 31.000 13.266 0 43.000 12.786 0 44.000 114.771 10 45.000 36.849 2 57.000 152.451 14 58.000 35.207 2 69.000 65.307 5 70.000 13.214 0 78.000 10.550 0 79.000 18.357 0 91.000 67.677 5 92.000 15.915 0 93.000 10.312 0 98.000 17.232 0 105.000 34.902 2 107.000 15.770 0 115.000 153.830 14 116.000 32.398 2 117.000 1833.774 182 118.000 15.378 0 119.000 35.687 2 123.000 13.183 0 127.000 146.756 13 128.000 11.644 0 133.000 13.849 0 134.000 23.888 1 135.000 169.698 15 136.000 25.979 1 137.000 1025.224 101 138.000 46.918 3 139.000 303.240 29 140.000 102.269 9 145.000 6695.835 668 148.000 13.565 0 151.000 359.283 34 152.000 31.933 2 162.000 36.322 2 163.000 10000.000 999 164.000 104.195 9 180.000 9119.292 910 181.000 59.885 4 //