ACCESSION: MSBNK-IPB_Halle-PB005923
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2522
COMMENT: CONFIDENCE confident structure

CH$NAME: Tetrahydropapaveroline
CH$NAME: 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₆H₁₇NO₄
CH$EXACT_MASS: 287.11576
CH$SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O
CH$IUPAC: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
CH$LINK: INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:18519
CH$LINK: COMPTOX DTXSID70963850

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0190000000-ebe0bcf51deee4d03416
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  123.042 140.140 13
  137.058 10.010 0
  143.048 60.060 5
  149.059 10.010 0
  161.058 340.340 33
  162.063 30.030 2
  164.069 1731.732 172
  165.072 130.130 12
  225.088 20.020 1
  235.072 20.020 1
  243.097 10.010 0
  253.083 100.100 9
  254.087 10.010 0
  271.093 2782.783 277
  272.096 350.350 34
  273.097 10.010 0
  287.098 10.010 0
  287.909 10.010 0
  288.119 10000.000 999
  288.537 10.010 0
  289.123 1321.321 131
  290.125 40.040 3
//