ACCESSION: MSBNK-IPB_Halle-PB005926
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03k9-0920000000-0fea3d6de92f4642847e
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  115.052 2732.733 272
  116.054 270.270 26
  117.044 10.010 0
  117.065 20.020 1
  118.061 70.070 6
  119.046 100.100 9
  121.065 30.030 2
  123.042 9259.259 924
  124.046 520.520 51
  125.051 10.010 0
  128.059 10.010 0
  130.038 10.010 0
  131.047 180.180 17
  133.063 310.310 30
  134.062 30.030 2
  135.040 50.050 4
  136.050 80.080 7
  137.058 1111.111 110
  138.061 70.070 6
  141.070 20.020 1
  142.042 10.010 0
  142.073 10.010 0
  143.047 5835.836 582
  144.052 790.791 78
  145.060 70.070 6
  146.057 140.140 13
  147.043 520.520 51
  148.042 100.100 9
  149.046 1061.061 105
  149.066 20.020 1
  150.057 50.050 4
  151.053 20.020 1
  152.061 100.100 9
  153.066 100.100 9
  154.075 30.030 2
  155.050 10.010 0
  155.084 60.060 5
  160.051 200.200 19
  160.998 10.010 0
  161.057 2072.072 206
  162.064 380.380 37
  163.043 10.010 0
  163.065 50.050 4
  164.068 10000.000 999
  165.071 930.931 92
  167.081 60.060 5
  167.167 10.010 0
  168.054 70.070 6
  169.063 70.070 6
  169.098 40.040 3
  170.107 10.010 0
  173.054 30.030 2
  176.060 50.050 4
  177.068 100.100 9
  178.076 1151.151 114
  179.082 2172.172 216
  180.085 210.210 20
  181.063 180.180 17
  182.038 10.010 0
  182.070 150.150 14
  183.076 50.050 4
  184.049 10.010 0
  184.070 10.010 0
  186.067 10.010 0
  187.069 10.010 0
  189.065 350.350 34
  190.072 70.070 6
  192.053 70.070 6
  193.058 30.030 2
  195.078 100.100 9
  196.047 10.010 0
  197.059 190.190 18
  197.079 70.070 6
  198.060 50.050 4
  199.068 30.030 2
  200.085 10.010 0
  205.060 160.160 15
  206.070 160.160 15
  207.077 1891.892 188
  207.155 10.010 0
  208.081 340.340 33
  208.246 10.010 0
  209.057 40.040 3
  209.103 10.010 0
  210.065 2182.182 217
  210.151 20.020 1
  211.069 460.460 45
  212.067 10.010 0
  212.091 10.010 0
  213.056 210.210 20
  213.088 50.050 4
  214.056 70.070 6
  214.108 10.010 0
  217.058 100.100 9
  217.702 10.010 0
  218.065 70.070 6
  220.053 90.090 8
  221.054 160.160 15
  222.070 10.010 0
  223.070 190.190 18
  224.077 120.120 11
  225.087 1321.321 131
  226.056 20.020 1
  226.086 180.180 17
  227.066 70.070 6
  228.072 60.060 5
  232.983 10.010 0
  234.065 150.150 14
  235.072 670.671 66
  236.078 240.240 23
  237.052 100.100 9
  238.060 540.540 53
  239.066 380.380 37
  240.074 30.030 2
  241.039 30.030 2
  242.054 560.561 55
  243.057 80.080 7
  249.059 10.010 0
  251.066 30.030 2
  252.076 10.010 0
  253.081 400.400 39
  254.083 60.060 5
  254.156 10.010 0
  255.063 130.130 12
  255.120 10.010 0
  256.069 890.891 88
  256.143 10.010 0
  257.070 90.090 8
  263.904 10.010 0
  264.917 10.010 0
  270.416 10.010 0
  271.079 20.020 1
//