MassBank Record: MPR02110

Mass Spectrum

Chemical Structure

ACCESSION: MPR02110
RECORD_TITLE: Coptisine; LC-ESI-TOF; MS2; pos; NIB-0042
DATE: 2011.05.31 (Created 2015.10.23)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0042
COMMENT: NIB-0042(+)coptisineMS2.jdx
COMMENT: OUREN
CH$NAME: Coptisine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C19H14NO4
CH$EXACT_MASS: 320.09228
CH$SMILES: C(O1)Oc(c2)c1cc(C6)c2c(c3)[n+1](C6)cc(c54)c(ccc(OCO5)4)3
CH$IUPAC: InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
CH$LINK: KEGG C16938
CH$LINK: NIKKAJI J8.657F
AC$INSTRUMENT: QSTAR-XL, AB Sciex
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME KANTO CHEMICAL Mightysil ODS (2.0 x 150 mm x 3um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 5 to 70 % (30 min) to 100 % (35 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 320
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  204.075 20.595 17
  234.078 17.653 15
  234.085 23.537 20
  249.067 17.653 15
  262.055 29.421 25
  262.063 30.892 26
  262.070 41.190 35
  262.077 33.834 29
  262.084 33.834 29
  262.092 27.950 24
  262.099 17.653 15
  277.038 23.537 20
  277.045 25.008 21
  277.053 22.066 19
  277.060 42.661 36
  277.068 30.892 26
  290.034 20.595 17
  290.042 20.595 17
  290.049 26.479 22
  290.057 22.066 19
  290.065 25.008 21
  290.072 17.653 15
  290.080 32.363 27
  292.032 26.479 22
  292.039 45.603 39
  292.047 94.148 80
  292.055 111.801 95
  292.062 161.817 137
  292.070 175.057 149
  292.078 151.520 129
  292.085 179.470 152
  292.093 135.338 115
  292.101 138.280 117
  292.108 95.619 81
  292.116 70.611 60
  292.123 52.958 45
  292.131 25.008 21
  292.139 35.306 30
  293.056 26.479 22
  293.064 17.653 15
  293.071 17.653 15
  293.079 29.421 25
  293.094 20.595 17
  318.035 26.479 22
  318.043 26.479 22
  318.051 35.306 30
  318.059 35.306 30
  318.067 33.834 29
  318.091 19.124 16
  318.099 19.124 16
  320.007 19.124 16
  320.015 101.503 86
  320.023 261.849 222
  320.031 454.559 386
  320.039 714.937 607
  320.047 920.886 782
  320.055 1132.719 962
  320.063 1163.612 988
  320.071 1176.851 999
  320.079 1026.803 872
  320.087 732.590 622
  320.095 476.625 405
  320.103 273.618 232
  320.111 186.825 159
  320.119 127.983 109
  320.127 117.685 100
  320.135 94.148 80
  320.143 92.677 79
  320.151 48.545 41
  320.159 52.958 45
  320.167 44.132 37
  320.175 36.777 31
  320.183 35.306 30
  320.191 22.066 19
  321.023 38.248 32
  321.031 102.974 87
  321.039 151.520 129
  321.047 188.296 160
  321.055 232.428 197
  321.063 288.329 245
  321.071 338.345 287
  321.079 285.386 242
  321.087 233.899 199
  321.095 186.825 159
  321.103 123.569 105
  321.111 70.611 60
  321.119 69.140 59
  321.127 66.198 56
  321.135 55.900 47
  321.143 33.834 29
  321.151 30.892 26
  321.159 30.892 26
  321.175 19.124 16
  322.049 26.479 22
  322.057 27.950 24
  322.065 29.421 25
  322.073 36.777 31
  322.081 27.950 24
  322.089 20.595 17
  322.097 19.124 16
//