MassBank Record: MPR02108

Mass Spectrum

Chemical Structure

ACCESSION: MPR02108
RECORD_TITLE: Coptisine; LC-ESI-TOF; MS2; 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(+)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 16.181 14
  234.071 16.181 14
  262.048 16.181 14
  262.055 20.594 18
  262.063 16.181 14
  262.070 20.594 18
  262.077 33.833 30
  262.084 27.949 24
  262.092 22.065 19
  277.038 20.594 18
  277.045 29.420 26
  277.053 19.123 17
  277.060 19.123 17
  277.068 27.949 24
  277.075 27.949 24
  277.083 16.181 14
  277.105 16.181 14
  290.049 23.536 21
  290.057 20.594 18
  290.065 23.536 21
  290.072 29.420 26
  290.080 23.536 21
  290.087 16.181 14
  292.039 38.246 33
  292.047 60.311 53
  292.055 94.143 82
  292.062 138.273 121
  292.070 127.976 112
  292.078 163.280 143
  292.085 163.280 143
  292.093 147.099 128
  292.101 127.976 112
  292.108 79.433 69
  292.116 72.078 63
  292.123 47.072 41
  292.131 23.536 21
  292.139 27.949 24
  292.146 26.478 23
  293.056 17.652 15
  293.064 22.065 19
  293.071 19.123 17
  293.079 26.478 23
  293.087 32.362 28
  293.094 19.123 17
  293.102 19.123 17
  318.043 23.536 21
  318.051 22.065 19
  318.059 20.594 18
  318.067 22.065 19
  320.015 41.188 36
  320.023 173.577 152
  320.031 364.805 318
  320.039 551.621 482
  320.047 732.553 639
  320.055 928.194 810
  320.063 1142.959 998
  320.071 1144.430 999
  320.079 1103.242 963
  320.087 851.703 743
  320.095 572.215 500
  320.103 329.502 288
  320.111 220.648 193
  320.119 147.099 128
  320.127 116.208 101
  320.135 75.020 65
  320.143 73.549 64
  320.151 52.956 46
  320.159 39.717 35
  320.167 36.775 32
  320.175 47.072 41
  320.183 27.949 24
  320.191 17.652 15
  320.199 26.478 23
  321.023 17.652 15
  321.031 58.840 51
  321.039 107.382 94
  321.047 122.092 107
  321.055 188.287 164
  321.063 269.191 235
  321.071 261.836 229
  321.079 267.720 234
  321.087 205.938 180
  321.095 169.164 148
  321.103 182.403 159
  321.111 79.433 69
  321.119 72.078 63
  321.127 48.543 42
  321.135 48.543 42
  321.143 33.833 30
  321.151 19.123 17
  321.159 19.123 17
  322.049 19.123 17
  322.057 22.065 19
  322.065 23.536 21
  322.073 25.007 22
  322.081 29.420 26
  322.089 25.007 22
  322.097 20.594 18
  322.105 25.007 22
  322.113 20.594 18
//