ACCESSION: MSBNK-IPB_Halle-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: C[C@H]1C2=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$LINK: PUBCHEM CID:91588
CH$LINK: COMPTOX DTXSID40897153

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
//