ACCESSION: MSBNK-IPB_Halle-PB006041
RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ot-0900000000-a28325af4d693ae8c614
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  115.052 1701.702 169
  116.057 170.170 16
  117.068 1571.572 156
  118.072 150.150 14
  119.049 20.020 1
  123.043 60.060 5
  126.044 10.010 0
  127.052 240.240 23
  128.056 20.020 1
  130.040 10.010 0
  133.062 130.130 12
  134.045 10.010 0
  134.064 10.010 0
  134.092 20.020 1
  135.045 180.180 17
  135.077 250.250 24
  136.079 10.010 0
  137.058 880.881 87
  138.062 50.050 4
  144.056 10.010 0
  144.973 10.010 0
  145.063 10000.000 999
  146.066 880.881 87
  147.068 20.020 1
  148.049 90.090 8
  151.073 860.861 85
  152.076 70.070 6
  161.058 40.040 3
  162.089 30.030 2
  163.073 7267.267 725
  164.077 640.641 63
  165.080 10.010 0
  180.100 2112.112 210
  181.103 180.180 17
//