ACCESSION: MSBNK-IPB_Halle-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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
//