ACCESSION: MSBNK-IPB_Halle-PB005764
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2261
COMMENT: CONFIDENCE confident structure

CH$NAME: Reserpine
CH$NAME: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]- 3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃₃H₄₀N₂O₉
CH$EXACT_MASS: 608.27338
CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: PUBCHEM CID:5770
CH$LINK: COMPTOX DTXSID7021237

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$SPLASH: splash10-0002-0539201000-768cf840a0a7d1abe7f6
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  130.063 20.020 1
  131.072 30.030 2
  132.081 10.010 0
  139.074 40.040 3
  143.071 30.030 2
  144.079 20.020 1
  147.079 10.010 0
  148.074 90.090 8
  149.071 10.010 0
  150.089 10.010 0
  152.045 60.060 5
  158.059 10.010 0
  159.067 80.080 7
  160.075 100.100 9
  161.079 20.020 1
  162.089 40.040 3
  163.077 10.010 0
  164.102 10.010 0
  166.085 10.010 0
  167.070 60.060 5
  169.084 10.010 0
  172.075 20.020 1
  173.079 10.010 0
  174.090 3083.083 307
  175.091 260.260 25
  176.105 90.090 8
  177.102 10.010 0
  178.085 40.040 3
  181.082 10.010 0
  185.078 30.030 2
  186.090 50.050 4
  187.085 20.020 1
  188.105 150.150 14
  189.104 20.020 1
  190.085 50.050 4
  192.100 450.450 44
  193.097 50.050 4
  194.910 10.010 0
  195.063 6866.867 685
  196.067 490.490 48
  197.072 10.010 0
  198.091 20.020 1
  199.094 20.020 1
  200.105 160.160 15
  201.102 40.040 3
  202.115 10.010 0
  204.100 170.170 16
  205.101 20.020 1
  206.116 10.010 0
  207.101 20.020 1
  210.100 40.040 3
  211.094 20.020 1
  212.104 70.070 6
  213.100 20.020 1
  214.109 90.090 8
  215.115 290.290 28
  216.118 40.040 3
  218.114 10.010 0
  219.101 10.010 0
  222.110 120.120 11
  224.125 990.991 98
  225.127 90.090 8
  226.118 50.050 4
  227.117 80.080 7
  228.123 60.060 5
  229.130 110.110 10
  230.129 10.010 0
  235.101 10.010 0
  236.125 2372.372 236
  237.127 250.250 24
  238.122 120.120 11
  239.125 20.020 1
  240.119 10.010 0
  241.123 10.010 0
  242.130 60.060 5
  247.099 10.010 0
  248.108 40.040 3
  249.109 30.030 2
  250.120 60.060 5
  251.122 30.030 2
  252.129 50.050 4
  253.131 110.110 10
  254.135 110.110 10
  255.120 30.030 2
  258.109 10.010 0
  260.105 10.010 0
  261.113 10.010 0
  262.119 60.060 5
  263.125 20.020 1
  264.132 40.040 3
  265.130 50.050 4
  266.136 30.030 2
  267.142 50.050 4
  274.126 40.040 3
  275.126 30.030 2
  276.134 130.130 12
  277.139 30.030 2
  278.146 10.010 0
  279.144 30.030 2
  280.136 10.010 0
  281.159 50.050 4
  284.126 30.030 2
  286.136 30.030 2
  287.137 30.030 2
  288.135 130.130 12
  289.141 60.060 5
  290.117 90.090 8
  291.134 20.020 1
  292.124 10.010 0
  294.141 20.020 1
  296.125 10.010 0
  297.134 10.010 0
  298.126 10.010 0
  301.105 10.010 0
  302.116 20.020 1
  304.129 140.140 13
  305.157 80.080 7
  306.160 50.050 4
  307.140 10.010 0
  308.147 50.050 4
  309.138 30.030 2
  310.139 20.020 1
  316.130 90.090 8
  317.133 10.010 0
  318.136 10.010 0
  319.117 10.010 0
  320.153 20.020 1
  321.145 10.010 0
  322.142 200.200 19
  323.144 30.030 2
  324.154 20.020 1
  333.155 250.250 24
  334.147 110.110 10
  335.149 10.010 0
  336.155 840.841 83
  337.163 180.180 17
  338.173 30.030 2
  339.164 20.020 1
  340.152 30.030 2
  341.181 20.020 1
  347.173 40.040 3
  348.156 430.430 42
  349.157 70.070 6
  350.159 30.030 2
  352.156 10.010 0
  353.125 20.020 1
  354.165 130.130 12
  355.171 20.020 1
  365.182 2542.543 253
  366.182 510.510 50
  367.184 40.040 3
  368.175 630.631 62
  369.181 120.120 11
  370.188 10.010 0
  379.197 50.050 4
  380.182 250.250 24
  381.181 80.080 7
  382.181 40.040 3
  383.189 10.010 0
  386.191 40.040 3
  395.192 30.030 2
  396.197 10.010 0
  396.671 10.010 0
  396.930 10.010 0
  397.208 10000.000 999
  397.630 10.010 0
  397.751 10.010 0
  397.837 10.010 0
  397.956 10.010 0
  398.211 1771.772 176
  399.209 60.060 5
  402.151 70.070 6
  403.147 10.010 0
  404.165 70.070 6
  405.172 10.010 0
  413.203 140.140 13
  414.206 30.030 2
  416.166 40.040 3
  422.182 10.010 0
  434.177 270.270 26
  435.180 50.050 4
  436.192 660.661 65
  437.195 120.120 11
  448.192 3573.573 356
  449.196 630.631 62
  450.202 30.030 2
  548.224 10.010 0
  559.235 30.030 2
  560.229 20.020 1
  577.249 330.330 32
  578.253 100.100 9
  580.246 10.010 0
  581.251 10.010 0
  591.264 20.020 1
  592.254 30.030 2
  593.259 10.010 0
  609.275 2832.833 282
  610.279 820.821 81
  611.281 30.030 2
//