ACCESSION: MSBNK-IPB_Halle-PB005763
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052b-0319207000-0b0edf20dde921411913
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  148.075 30.060 2
  152.045 20.040 1
  159.066 10.020 0
  160.074 20.040 1
  162.091 10.020 0
  167.069 10.020 0
  174.089 1052.104 104
  175.092 70.140 6
  176.103 30.060 2
  178.084 10.020 0
  186.090 10.020 0
  188.106 50.100 4
  189.102 10.020 0
  190.086 10.020 0
  192.100 130.261 12
  193.095 10.020 0
  195.063 3396.794 338
  196.066 250.501 24
  200.104 50.100 4
  201.101 10.020 0
  204.100 60.120 5
  210.099 10.020 0
  212.103 20.040 1
  214.105 30.060 2
  215.115 170.341 16
  216.115 20.040 1
  222.109 50.100 4
  224.125 420.842 41
  225.127 30.060 2
  226.120 10.020 0
  227.115 20.040 1
  228.123 20.040 1
  229.130 40.080 3
  236.125 961.924 95
  237.128 100.200 9
  238.126 30.060 2
  242.134 30.060 2
  250.118 10.020 0
  252.133 10.020 0
  253.129 20.040 1
  254.135 50.100 4
  255.115 10.020 0
  262.120 10.020 0
  264.133 10.020 0
  265.131 10.020 0
  267.143 10.020 0
  274.126 10.020 0
  275.128 10.020 0
  276.135 20.040 1
  281.161 20.040 1
  286.133 10.020 0
  287.136 20.040 1
  288.135 40.080 3
  289.141 10.020 0
  290.118 20.040 1
  294.142 10.020 0
  304.128 30.060 2
  305.158 10.020 0
  306.155 10.020 0
  308.137 10.020 0
  309.130 10.020 0
  316.130 20.040 1
  320.154 10.020 0
  322.139 90.180 8
  323.145 10.020 0
  324.147 10.020 0
  333.155 90.180 8
  334.144 50.100 4
  336.156 280.561 27
  337.161 60.120 5
  338.175 10.020 0
  339.163 10.020 0
  340.147 10.020 0
  341.181 10.020 0
  347.170 10.020 0
  348.154 180.361 17
  349.156 30.060 2
  354.164 80.160 7
  355.166 10.020 0
  365.181 1252.505 124
  366.180 250.501 24
  367.179 10.020 0
  368.174 370.741 36
  369.178 80.160 7
  379.199 20.040 1
  380.181 150.301 14
  381.182 30.060 2
  382.179 10.020 0
  386.192 30.060 2
  395.185 10.020 0
  396.878 10.020 0
  397.207 10000.000 999
  397.751 10.020 0
  397.859 10.020 0
  398.210 1753.507 174
  399.211 70.140 6
  402.149 30.060 2
  404.166 30.060 2
  413.202 110.220 10
  414.204 30.060 2
  416.165 10.020 0
  422.176 20.040 1
  434.175 170.341 16
  435.176 30.060 2
  436.191 571.142 56
  437.196 80.160 7
  448.192 2234.469 222
  449.194 400.802 39
  450.201 20.040 1
  559.237 20.040 1
  560.227 10.020 0
  577.247 360.721 35
  578.248 90.180 8
  580.248 20.040 1
  591.262 30.060 2
  592.252 30.060 2
  593.242 10.020 0
  608.466 10.020 0
  608.760 10.020 0
  609.274 9328.657 931
  609.736 10.020 0
  609.854 10.020 0
  609.968 10.020 0
  610.277 2434.870 242
  611.281 110.220 10
//