ACCESSION: MSBNK-Fiocruz-FIO00576
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.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 40 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$FOCUSED_ION: BASE_PEAK 195.065100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0915103000-a4c1fb5ec768bc8c97cb
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  148.076000 2152.235400 11
  160.075700 2834.823500 14
  174.091300 96197.180000 484
  175.094600 10051.294000 51
  188.106600 4636.470700 23
  192.101600 10099.059000 51
  195.065100 198489.410000 999
  196.068300 20627.295000 104
  197.070200 2279.764600 11
  200.106700 4256.470700 21
  204.101600 3282.117700 17
  215.117400 3530.353000 18
  224.127700 12989.177000 65
  236.127800 21215.295000 107
  237.131100 3044.470700 15
  322.143700 2224.470700 11
  333.159600 2126.353000 11
  336.159300 8531.293900 43
  348.159400 3852.941200 19
  365.186100 25134.824000 127
  366.188900 6012.235400 30
  368.185800 7974.823700 40
  380.186100 2838.823500 14
  395.196500 2517.176500 13
  397.212400 122564.940000 617
  398.215500 28628.705000 144
  399.218000 4195.058600 21
  434.181100 3728.705800 19
  436.196500 8656.941400 44
  437.199700 2025.411700 10
  448.196800 39393.883000 198
  449.199800 9346.352500 47
  577.254200 7479.058600 38
  578.257300 2549.647000 13
  607.264300 3318.353000 17
  609.280400 91078.352000 458
  610.283700 31674.588000 159
  611.286500 7340.706100 37
//