MassBank Record: MPR02933

Mass Spectrum

Chemical Structure

ACCESSION: MPR02933
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0660
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-0660
COMMENT: NIB-0660(-)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.
  135.045 13.135 1
  135.046 10.709 1
  151.076 14.131 1
  151.077 13.468 1
  163.039 18.048 2
  163.0395 28.595 3
  163.040 29.646 3
  163.041 19.423 2
  179.031 16.287 2
  179.032 60.312 6
  179.033 122.273 12
  179.034 187.115 19
  179.035 182.287 18
  179.036 116.525 12
  179.037 55.562 6
  179.038 16.274 2
  195.049 21.690 2
  195.050 36.982 4
  195.051 45.282 5
  195.052 33.270 3
  195.053 18.575 2
  267.063 10.259 1
  267.065 17.290 2
  267.067 19.315 2
  267.069 13.246 1
  280.861 10.775 1
  282.086 11.594 1
  282.088 21.561 2
  282.090 30.720 3
  282.092 26.766 3
  282.094 16.229 2
  296.052 12.247 1
  296.054 21.301 2
  296.056 26.810 3
  296.058 20.274 2
  296.060 11.719 1
  297.861 13.873 1
  297.863 20.960 2
  297.865 19.423 2
  297.867 11.859 1
  310.103 18.002 2
  310.105 31.558 3
  310.107 39.966 4
  310.110 30.400 3
  310.112 17.803 2
  311.109 13.894 1
  311.111 15.582 2
  311.114 11.055 1
  312.123 10.690 1
  312.125 9.948 1
  324.082 28.221 3
  324.084 57.527 6
  324.087 88.662 9
  324.089 88.454 9
  324.092 57.256 6
  324.094 28.018 3
  325.091 66.435 7
  325.093 169.997 17
  325.096 288.064 29
  325.098 247.673 25
  325.101 150.219 15
  325.103 110.027 11
  325.106 34.947 3
  325.112 21.026 2
  325.115 108.532 11
  325.117 201.806 20
  325.120 221.454 22
  325.122 640.092 64
  325.125 2362.722 236
  325.127 5547.623 554
  325.130 8987.696 898
  325.132 10000.000 999
  325.135 6906.298 690
  325.137 3676.469 367
  325.140 1141.655 114
  325.142 377.549 38
  325.145 236.974 24
  325.147 168.632 17
  325.150 80.461 8
  325.152 38.708 4
  326.094 10.397 1
  326.096 28.470 3
  326.099 52.764 5
  326.101 50.485 5
  326.104 32.826 3
  326.106 23.942 2
  326.120 17.219 2
  326.123 25.411 3
  326.125 103.023 10
  326.128 401.081 40
  326.130 1030.419 103
  326.133 1708.560 171
  326.135 2024.539 202
  326.138 1468.396 147
  326.140 821.820 82
  326.143 268.794 27
  326.145 87.446 9
  326.148 46.999 5
  326.150 35.585 4
  326.153 14.788 1
//