ACCESSION: MSBNK-IPB_Halle-PB006043
RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-fd496b1ca2ec080ac77b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  102.042 10.010 0
  113.038 10.010 0
  114.045 20.020 1
  115.052 10000.000 999
  116.058 1351.351 134
  117.068 1581.582 157
  118.069 180.180 17
  119.053 30.030 2
  119.071 10.010 0
  120.054 40.040 3
  122.059 30.030 2
  123.042 610.611 60
  124.047 80.080 7
  125.038 10.010 0
  126.045 310.310 30
  127.053 980.981 97
  128.058 140.140 13
  130.040 260.260 25
  131.049 70.070 6
  132.043 110.110 10
  133.060 270.270 26
  134.040 340.340 33
  135.043 40.040 3
  135.077 110.110 10
  136.047 150.150 14
  137.056 60.060 5
  143.059 20.020 1
  144.056 120.120 11
  145.063 1651.652 164
  145.140 10.010 0
  146.065 190.190 18
  147.044 40.040 3
  148.050 160.160 15
  150.054 140.140 13
  151.064 360.360 35
  152.074 30.030 2
  161.057 10.010 0
  163.075 70.070 6
//