ACCESSION: MSBNK-IPB_Halle-PB006042
RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2641
COMMENT: CONFIDENCE confident structure

CH$NAME: (+/-) Salsolinol
CH$NAME: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₃NO₂
CH$EXACT_MASS: 179.09463
CH$SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
CH$LINK: INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:54456
CH$LINK: COMPTOX DTXSID70862117

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$SPLASH: splash10-00kb-0900000000-d89b4eb37f9694e3dbb2
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  115.053 5775.776 576
  116.057 640.641 63
  117.069 3333.333 332
  118.071 330.330 32
  119.047 80.080 7
  120.057 10.010 0
  123.043 230.230 22
  124.049 20.020 1
  126.045 50.050 4
  127.053 750.751 74
  128.057 70.070 6
  130.040 110.110 10
  131.047 20.020 1
  133.062 410.410 40
  134.039 100.100 9
  134.058 10.010 0
  134.090 50.050 4
  135.046 130.130 12
  135.077 480.480 47
  136.047 30.030 2
  136.081 40.040 3
  137.058 600.601 59
  138.061 30.030 2
  143.048 20.020 1
  144.056 40.040 3
  144.954 10.010 0
  145.064 10000.000 999
  146.067 950.951 94
  147.066 20.020 1
  148.051 310.310 30
  149.055 30.030 2
  150.054 30.030 2
  151.071 1011.011 100
  152.075 100.100 9
  161.058 70.070 6
  162.084 10.010 0
  163.074 2942.943 293
  164.078 310.310 30
  165.078 10.010 0
  180.100 320.320 31
  181.103 20.020 1
//