MassBank Record: MPR01548

Mass Spectrum

Chemical Structure

ACCESSION: MPR01548
RECORD_TITLE: magnoflorine; LC-ESI-ITFT; MS; pos; NIB-0569
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-0569
COMMENT: NIB-0569(+)magnoflorine.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 MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: RETENTION_TIME 12.04
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.
  186.033 709735.500 3
  186.034 860686.500 4
  186.035 732984.000 3
  297.112 671244.188 3
  297.114 628156.250 3
  298.138 957094.375 4
  298.140 3323028.750 14
  298.142 6385681.500 27
  298.143 8240275.000 35
  298.145 7498973.000 32
  298.147 4720863.000 20
  298.149 1835937.500 8
  299.143 768728.313 3
  299.145 1307054.500 6
  299.147 1515968.875 6
  299.149 1236704.125 5
  299.151 680212.188 3
  342.082 922976.687 4
  342.084 1066792.625 5
  342.087 922276.250 4
  342.089 724741.250 3
  342.144 510738.500 2
  342.147 679440.688 3
  342.149 742464.188 3
  342.151 996649.750 4
  342.154 905552.125 4
  342.156 1323635.625 6
  342.158 1586333.625 7
  342.161 3214265.000 14
  342.163 33779160.000 145
  342.166 104672552.000 449
  342.168 189372048.000 812
  342.170 233097632.000 999
  342.173 202696832.000 869
  342.175 121085168.000 519
  342.178 43547240.000 187
  342.180 5213648.500 22
  342.182 2178493.000 9
  342.185 1212628.875 5
  342.187 1025417.188 4
  342.190 1114455.750 5
  342.192 716191.875 3
  342.194 741350.188 3
  342.197 541819.437 2
  342.199 553506.500 2
  342.252 565840.500 2
  342.254 1119808.625 5
  342.257 1171705.000 5
  342.259 776438.125 3
  343.165 2893693.500 12
  343.167 14121023.000 61
  343.169 32579990.000 140
  343.172 48370700.000 207
  343.174 50176444.000 215
  343.177 36531484.000 157
  343.179 17429242.000 75
  343.181 4195988.000 18
  344.168 490330.156 2
  344.171 1981308.000 8
  344.173 3965701.500 17
  344.175 5223767.500 22
  344.178 4882929.000 21
  344.180 3325893.750 14
  344.183 1726496.500 7
  344.185 833255.063 4
  344.187 508626.625 2
  356.146 565915.875 2
  356.149 682295.313 3
  356.151 584897.625 3
  360.178 494615.781 2
  360.181 513689.000 2
  374.152 567159.938 2
  374.155 1373814.125 6
  374.158 2113174.000 9
  374.160 2260823.750 10
  374.163 1698786.750 7
  374.166 841590.687 4
  388.171 572339.500 2
  388.174 754640.000 3
  388.177 710084.625 3
  398.131 1070607.000 5
  398.134 1711903.000 7
  398.137 1889572.500 8
  398.140 1466499.875 6
  398.143 757005.625 3
  400.131 559812.688 2
  400.134 648289.188 3
  400.137 536142.875 2
  683.311 661768.063 3
  683.318 1852725.375 8
  683.325 3143010.500 13
  683.332 3672533.250 16
  683.338 3038772.250 13
  683.345 1716490.000 7
  683.352 568886.063 2
  684.318 490436.344 2
  684.324 1050895.500 5
  684.331 1484385.000 6
  684.338 1480750.875 6
  684.345 1043409.063 4
//