ACCESSION: MSBNK-IPB_Halle-PB005924
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03k9-0890000000-454a3dba17fb0a9a1feb
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  115.053 90.090 8
  123.043 2482.482 247
  124.047 110.110 10
  131.047 10.010 0
  133.065 30.030 2
  135.043 10.010 0
  137.058 240.240 23
  138.062 10.010 0
  143.048 1241.241 123
  144.051 80.080 7
  147.044 30.030 2
  149.058 140.140 13
  152.068 40.040 3
  161.059 4744.745 473
  162.062 490.490 48
  163.066 10.010 0
  164.069 9199.199 918
  165.073 670.671 66
  166.074 20.020 1
  178.085 20.020 1
  179.086 10.010 0
  197.091 10.010 0
  207.079 150.150 14
  208.078 10.010 0
  210.068 30.030 2
  211.072 10.010 0
  213.083 10.010 0
  217.062 10.010 0
  218.067 10.010 0
  225.088 400.400 39
  226.088 40.040 3
  235.073 420.420 41
  236.077 30.030 2
  238.062 10.010 0
  241.079 10.010 0
  242.054 110.110 10
  242.124 10.010 0
  243.088 140.140 13
  253.083 1201.201 119
  253.179 20.020 1
  254.088 130.130 12
  256.070 100.100 9
  257.078 10.010 0
  259.093 60.060 5
  269.078 30.030 2
  270.105 40.040 3
  271.094 10000.000 999
  271.276 20.020 1
  272.097 1231.231 122
  272.191 10.010 0
  273.104 30.030 2
  288.120 6346.346 633
  288.255 10.010 0
  289.123 950.951 94
  290.129 40.040 3
//