MassBank Record: MPR02118

Mass Spectrum

Chemical Structure

ACCESSION: MPR02118
RECORD_TITLE: Coptisine; LC-ESI-TOF; MS; pos; NIB-0013
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-0013
COMMENT: NIB-0013(+)coptisine.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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.077
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  164.008 40.911 17
  200.073 25.391 11
  200.104 24.220 10
  206.734 15.154 6
  208.937 15.154 6
  223.980 15.154 6
  225.072 28.936 12
  226.879 15.154 6
  245.938 15.154 6
  273.893 15.621 7
  273.952 15.154 6
  279.917 15.154 6
  281.077 18.424 8
  288.878 25.256 11
  290.080 15.154 6
  293.898 15.154 6
  306.943 15.154 6
  309.981 15.154 6
  319.615 15.154 6
  319.623 15.154 6
  319.631 20.205 8
  319.639 30.307 13
  319.655 20.205 8
  319.663 25.256 11
  319.927 30.307 13
  319.935 15.154 6
  319.943 15.154 6
  319.951 25.053 10
  319.959 15.154 6
  319.967 15.154 6
  319.983 15.154 6
  320.007 33.811 14
  320.015 137.529 58
  320.023 358.637 150
  320.031 905.385 379
  320.039 1233.626 516
  320.047 1643.520 687
  320.055 1799.990 753
  320.063 2137.882 894
  320.071 2389.227 999
  320.079 1754.492 734
  320.087 1263.972 529
  320.095 631.870 264
  320.103 309.947 130
  320.111 129.926 54
  320.119 174.779 73
  320.127 118.469 50
  320.135 98.260 41
  320.143 58.685 25
  320.151 58.427 24
  320.167 42.278 18
  320.183 39.325 16
  320.191 24.301 10
  320.231 16.910 7
  321.015 20.436 9
  321.023 20.205 8
  321.031 132.477 55
  321.039 229.061 96
  321.047 299.778 125
  321.055 506.995 212
  321.063 522.100 218
  321.071 689.257 288
  321.079 573.075 240
  321.087 497.451 208
  321.095 321.152 134
  321.103 206.301 86
  321.111 161.170 67
  321.119 110.172 46
  321.127 90.445 38
  321.135 61.808 26
  321.151 18.695 8
  322.033 16.299 7
  322.041 15.154 6
  322.049 20.672 9
  322.065 46.677 20
  322.073 31.242 13
  322.081 45.461 19
  322.089 27.592 12
  336.058 16.324 7
  336.066 25.723 11
  336.074 26.402 11
  336.083 37.232 16
  336.091 92.745 39
  336.099 76.703 32
  336.107 83.942 35
  336.115 39.730 17
  336.124 24.522 10
  338.060 15.154 6
  338.077 15.154 6
  338.093 22.541 9
  338.101 57.282 24
  338.109 37.051 15
  338.118 48.965 20
  338.126 86.999 36
  338.134 29.928 13
  338.142 18.191 8
  458.913 15.154 6
  459.967 15.154 6
  460.082 15.154 6
  492.758 15.154 6
//