MassBank Record: MPR02936

Mass Spectrum

Chemical Structure

ACCESSION: MPR02936
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0729
DATE: 2016.01.12 (Created 2016.01.12)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0729
COMMENT: NIB-0729(-)magnoflorineMS2.jdx
COMMENT: OUBAKU
CH$NAME: Magnoflorine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C20H24NO4
CH$EXACT_MASS: 342.17053
CH$SMILES: COc(c4)c(O)c(c(c4)2)c(c(O)3)c(c1cc(OC)3)[C@]([H])(C2)[N+1](C)(C)CC1
CH$IUPAC: InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
CH$LINK: CAS 2141-09-5
CH$LINK: KEGG C09581
CH$LINK: NIKKAJI J9.488I
AC$INSTRUMENT: LTQ Orbitrap Elite, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME ChromaNik Technologies SunShell C18 (2.1 x 100 mm x 2.6um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% (15 min) to 100 % (15 min) to 100 % (17 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 340.16
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  129.020 11.573 1
  135.045 11.054 1
  135.046 13.634 1
  135.0465 10.502 1
  151.075 13.423 1
  151.076 23.383 2
  151.0765 28.560 3
  151.077 20.802 2
  151.078 11.417 1
  163.037 11.347 1
  163.038 45.026 4
  163.039 80.479 8
  163.040 107.297 11
  163.041 85.879 9
  163.042 51.532 5
  163.043 20.887 2
  177.039 10.422 1
  177.040 16.941 2
  177.041 16.825 2
  177.042 10.576 1
  179.032 27.787 3
  179.033 102.630 10
  179.034 177.508 18
  179.035 228.471 23
  179.036 176.935 18
  179.037 105.412 11
  179.038 42.360 4
  179.039 18.264 2
  195.047 10.872 1
  195.048 56.083 6
  195.049 112.520 11
  195.050 167.504 17
  195.052 154.802 15
  195.053 98.471 10
  195.054 47.331 5
  195.055 17.952 2
  267.066 12.238 1
  267.067 14.255 1
  282.087 20.075 2
  282.089 31.517 3
  282.091 30.726 3
  282.093 19.835 2
  296.052 12.112 1
  296.054 23.783 2
  296.056 34.598 3
  296.058 30.772 3
  296.060 19.279 2
  297.863 12.580 1
  297.865 14.758 1
  310.103 13.001 1
  310.105 28.294 3
  310.107 43.764 4
  310.110 40.878 4
  310.112 25.861 3
  310.114 12.359 1
  311.116 10.395 1
  324.081 28.703 3
  324.083 69.349 7
  324.086 113.342 11
  324.088 124.964 12
  324.091 86.045 9
  324.093 46.153 5
  324.096 15.674 2
  325.086 22.631 2
  325.088 31.955 3
  325.091 81.779 8
  325.093 193.502 19
  325.096 347.945 35
  325.098 329.165 33
  325.101 220.331 22
  325.104 175.887 18
  325.106 100.488 10
  325.122 237.193 24
  325.124 1416.228 141
  325.127 4581.549 458
  325.129 7834.731 783
  325.132 10000.000 999
  325.134 7670.784 766
  325.137 4514.789 451
  325.139 1654.615 165
  325.142 628.252 63
  325.144 271.627 27
  325.147 113.175 11
  326.095 24.413 2
  326.098 52.810 5
  326.100 59.242 6
  326.103 46.015 5
  326.106 42.347 4
  326.108 31.163 3
  326.125 30.523 3
  326.127 237.614 24
  326.130 845.091 84
  326.132 1503.836 150
  326.135 2032.348 203
  326.137 1666.774 167
  326.140 1008.645 101
  326.142 412.447 41
  326.145 152.351 15
  326.147 64.581 6
  326.150 27.996 3
//