ACCESSION: MSBNK-IPB_Halle-PB005762
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0002009000-f6df1d086abaff8888d5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  174.089 90.090 8
  192.100 10.010 0
  195.062 520.520 51
  196.066 30.030 2
  215.115 20.020 1
  224.125 30.030 2
  236.125 100.100 9
  333.153 10.010 0
  336.154 20.020 1
  348.156 10.010 0
  354.163 10.010 0
  365.180 170.170 16
  366.179 30.030 2
  368.174 50.050 4
  369.176 10.010 0
  380.182 20.020 1
  397.207 2402.402 239
  398.210 420.420 41
  399.209 10.010 0
  413.203 20.020 1
  434.176 20.020 1
  436.191 90.090 8
  437.192 10.010 0
  448.190 280.280 27
  449.194 40.040 3
  577.246 110.110 10
  578.249 30.030 2
  591.262 10.010 0
  592.251 10.010 0
  608.793 10.010 0
  609.273 10000.000 999
  609.853 10.010 0
  609.946 10.010 0
  610.276 2562.562 255
  611.279 130.130 12
//