ACCESSION: MSBNK-Fiocruz-FIO00577
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA02_Reserpine_pos_50eV.txt

CH$NAME: Reserpine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
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$LINK: CAS 50-55-5
CH$LINK: CHEBI 28487
CH$LINK: KEGG C06539
CH$LINK: KNAPSACK C00001763
CH$LINK: NIKKAJI J1.359E
CH$LINK: PUBCHEM CID:5770
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: COMPTOX DTXSID7021237

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.065800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-006t-0912000000-cf0f8684c8b84f7e412e
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  148.076600 4244.533200 16
  152.047500 3265.600100 13
  159.068600 4027.200000 16
  160.076300 7444.799800 29
  161.083100 2751.733400 11
  162.091800 2628.800000 10
  167.070700 6049.600100 23
  174.091900 188639.470000 730
  175.095200 20225.066000 78
  186.091700 3666.133300 14
  188.107200 7610.666500 29
  192.102300 18662.934000 72
  195.065800 258056.270000 999
  196.068900 27332.000000 106
  197.071100 3115.200000 12
  200.107200 8480.266600 33
  204.102300 6288.000000 24
  214.110600 2720.800000 11
  215.117900 3380.800000 13
  224.128500 12088.800000 47
  236.128600 25636.268000 99
  237.131700 3480.000000 13
  238.122900 3616.000000 14
  276.139000 4051.466600 16
  304.133900 3368.533400 13
  322.144800 2770.133300 11
  333.160800 2955.466600 11
  336.160700 12060.000000 47
  337.163500 3025.066700 12
  348.160800 4340.266600 17
  365.187400 26488.801000 103
  366.190500 6754.399900 26
  368.187000 5449.600100 21
  395.197900 3448.000000 13
  397.213600 47447.199000 184
  398.216900 11058.134000 43
  436.198000 3206.933300 12
  448.198100 21885.600000 85
  449.201400 5320.000000 21
  609.282000 7401.066900 29
  610.285200 2731.200000 11
//