MassBank Record: MPR01640

Mass Spectrum

Chemical Structure

ACCESSION: MPR01640
RECORD_TITLE: magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0571; [M-2H]-
DATE: 2015.10.20 (Created 2015.10.20)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0571
COMMENT: NIB-0571(-)magnoflorineMS2(340).jdx
COMMENT: BOUI
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 XL, 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 300 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Thermo Fisher Scientific Hypersil GOLD C18 (2.1 x 100 mm x 1.9um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% (0 min) to 30 % (20 min) to 100 % (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 340.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  211.507 1058.680 1
  211.508 1211.371 1
  267.063 1086.231 1
  267.065 1317.950 1
  267.066 1131.654 1
  282.085 1575.165 1
  282.086 3003.133 3
  282.088 3796.623 3
  282.090 3389.378 3
  282.092 2118.348 2
  296.098 1215.447 1
  296.100 1323.914 1
  310.103 2897.256 3
  310.105 6558.615 6
  310.107 8945.322 8
  310.109 8268.595 7
  310.111 5142.252 5
  310.113 1879.848 2
  311.108 1671.510 1
  311.110 2183.702 2
  311.112 2008.123 2
  311.114 1281.928 1
  312.120 1817.423 2
  312.122 2492.775 2
  312.124 2344.467 2
  312.126 1501.560 1
  314.077 1192.543 1
  314.079 1265.153 1
  325.039 1172.817 1
  325.046 1779.340 2
  325.048 4307.238 4
  325.050 5710.424 5
  325.052 5349.880 5
  325.054 4305.262 4
  325.057 2887.227 3
  325.061 1119.777 1
  325.070 1493.145 1
  325.072 1191.482 1
  325.079 2017.171 2
  325.081 1147.350 1
  325.088 1230.045 1
  325.090 1314.307 1
  325.092 2185.415 2
  325.094 2551.848 2
  325.096 3157.218 3
  325.099 2117.358 2
  325.101 2205.295 2
  325.105 2500.600 2
  325.112 3426.614 3
  325.114 5072.204 5
  325.116 2354.936 2
  325.119 9725.452 9
  325.121 12674.899 11
  325.123 94469.656 84
  325.125 389055.469 347
  325.127 813351.375 726
  325.130 1119298.625 999
  325.132 1082973.625 967
  325.134 731966.438 653
  325.136 318181.969 284
  325.139 67646.797 60
  325.141 7248.224 6
  325.143 8405.230 8
  325.145 9210.402 8
  325.152 3424.659 3
  325.154 1658.087 1
  325.156 1207.257 1
  325.161 1532.242 1
  325.165 2253.650 2
  325.167 1344.090 1
  325.170 1430.226 1
  325.174 1076.283 1
  325.178 1664.748 1
  325.185 1431.793 1
  325.187 1757.548 2
  325.194 1121.582 1
  325.196 1405.735 1
  325.205 2444.395 2
  325.207 5156.818 5
  325.209 6456.927 6
  325.212 5171.954 5
  325.214 3221.501 3
  325.216 2166.773 2
  325.218 1451.780 1
  326.124 1501.707 1
  326.126 8712.991 8
  326.129 36135.594 32
  326.131 76201.406 68
  326.133 105627.648 94
  326.135 102996.875 92
  326.138 70356.250 63
  326.140 31174.162 28
  326.142 6987.648 6
  341.149 2601.068 2
  341.152 9103.562 8
  341.154 17484.238 16
  341.157 22530.711 20
  341.159 20471.627 18
  341.161 12861.773 11
  341.164 4983.780 4
//