ACCESSION: MSBNK-IPB_Halle-PB005925
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03k9-0930000000-eb86d1f7598002b19864
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  115.053 290.290 28
  116.058 20.020 1
  119.048 30.030 2
  123.043 5575.576 556
  124.046 330.330 32
  131.048 70.070 6
  133.064 160.160 15
  135.042 30.030 2
  137.059 540.540 53
  138.062 10.010 0
  143.048 3773.774 376
  143.129 10.010 0
  144.052 310.310 30
  145.060 10.010 0
  146.059 10.010 0
  147.044 60.060 5
  148.061 20.020 1
  149.056 270.270 26
  150.056 10.010 0
  152.069 40.040 3
  155.081 10.010 0
  160.054 20.020 1
  161.059 6266.266 625
  161.140 20.020 1
  162.063 730.731 72
  163.068 20.020 1
  163.952 10.010 0
  164.069 10000.000 999
  164.175 10.010 0
  165.072 630.631 62
  166.075 30.030 2
  169.101 10.010 0
  178.078 30.030 2
  179.084 200.200 19
  180.086 10.010 0
  183.078 20.020 1
  189.065 20.020 1
  190.067 10.010 0
  195.078 10.010 0
  197.060 20.020 1
  197.095 40.040 3
  201.084 20.020 1
  206.070 10.010 0
  207.078 730.731 72
  208.082 80.080 7
  209.059 10.010 0
  210.065 200.200 19
  211.071 40.040 3
  213.088 40.040 3
  214.060 20.020 1
  215.100 10.010 0
  217.063 60.060 5
  218.074 20.020 1
  223.075 30.030 2
  224.077 20.020 1
  225.088 1251.251 124
  226.091 140.140 13
  227.072 10.010 0
  234.068 20.020 1
  235.072 980.981 97
  236.076 100.100 9
  238.058 90.090 8
  239.066 10.010 0
  241.084 20.020 1
  242.054 340.340 33
  243.068 80.080 7
  243.095 50.050 4
  251.065 30.030 2
  252.077 10.010 0
  253.083 1811.812 180
  254.086 250.250 24
  256.070 490.490 48
  257.075 40.040 3
  259.095 40.040 3
  269.076 70.070 6
  270.085 30.030 2
  271.093 3153.153 314
  272.097 390.390 38
  273.103 10.010 0
  288.120 580.581 57
  288.236 10.010 0
  289.125 50.050 4
//