MassBank Record: MPR01680

Mass Spectrum

Chemical Structure

ACCESSION: MPR01680
RECORD_TITLE: magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0581; [M-H+CH3COO]-
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-0581
COMMENT: NIB-0581(-)magnoflorineMS2(400).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 400.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+CH3COO]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  211.614 2490.076 1
  211.615 2661.911 1
  211.616 2119.185 1
  325.123 2277.853 1
  325.125 3918.890 1
  325.127 5205.168 2
  325.130 5667.878 2
  325.132 5071.309 2
  325.134 3615.059 1
  325.136 1931.531 1
  326.131 19352.141 7
  326.133 81590.656 29
  326.135 177436.750 64
  326.138 253139.438 91
  326.140 253631.672 91
  326.142 177855.719 64
  326.144 80250.234 29
  326.146 16276.376 6
  326.149 3069.540 1
  327.135 2362.253 1
  327.137 8397.989 3
  327.139 16019.926 6
  327.141 20465.359 7
  327.143 18431.184 7
  327.146 11463.720 4
  327.148 4363.627 2
  340.059 1976.397 1
  340.062 3861.845 1
  340.064 5586.148 2
  340.066 9508.518 3
  340.069 13654.834 5
  340.071 12379.128 4
  340.074 5873.289 2
  340.078 1971.073 1
  340.085 2032.769 1
  340.088 2030.584 1
  340.095 2544.188 1
  340.102 3674.830 1
  340.104 3755.315 1
  340.107 4688.314 2
  340.109 4917.358 2
  340.112 4701.222 2
  340.114 4516.607 2
  340.116 4091.738 1
  340.119 2638.719 1
  340.121 2290.409 1
  340.126 4575.718 2
  340.130 7688.082 3
  340.133 2805.854 1
  340.135 2286.903 1
  340.138 10919.604 4
  340.140 15160.313 5
  340.142 8998.469 3
  340.145 115134.625 41
  340.147 631540.250 227
  340.149 1585067.250 570
  340.152 2515649.000 905
  340.154 2776002.000 999
  340.157 2160208.750 777
  340.159 1123053.125 404
  340.161 315439.594 114
  340.164 20827.535 7
  340.166 18727.113 7
  340.168 6872.871 2
  340.171 4688.411 2
  340.173 10666.843 4
  340.178 2246.541 1
  340.180 4045.146 1
  340.183 2009.713 1
  340.185 4794.473 2
  340.187 3403.881 1
  340.190 2953.603 1
  340.192 4060.945 1
  340.194 5998.045 2
  340.197 4817.099 2
  340.199 3668.159 1
  340.202 3410.577 1
  340.204 4117.725 1
  340.206 2003.871 1
  340.209 3040.414 1
  340.218 1980.007 1
  340.223 2688.238 1
  340.232 5809.224 2
  340.235 8587.605 3
  340.237 10611.377 4
  340.240 12119.431 4
  340.242 10123.578 4
  340.244 4426.082 2
  340.251 1924.860 1
  340.270 2230.069 1
  341.147 3813.298 1
  341.149 29835.273 11
  341.152 101052.391 36
  341.154 194378.344 70
  341.157 251590.891 91
  341.159 229574.344 83
  341.161 144795.016 52
  341.164 56321.836 20
  341.166 8109.404 3
  341.169 2282.854 1
//