MassBank Record: MPR01675

Mass Spectrum

Chemical Structure

ACCESSION: MPR01675
RECORD_TITLE: magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0576; [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-0576
COMMENT: NIB-0576(-)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.
  161.043 2093.463 2
  161.044 4164.383 3
  161.0450 5397.481 5
  161.0455 4890.480 4
  161.046 3053.316 3
  161.047 1165.421 1
  211.560 1012.178 1
  269.096 2144.950 2
  269.098 8775.158 7
  269.100 18407.688 15
  269.101 25371.648 21
  269.103 24534.104 21
  269.105 16515.629 14
  269.106 7061.046 6
  269.108 1335.515 1
  325.125 1038.130 1
  325.127 1786.516 1
  325.130 2509.353 2
  325.132 2435.501 2
  325.134 1570.549 1
  326.131 6895.349 6
  326.133 32728.369 27
  326.135 74177.352 62
  326.138 108577.469 91
  326.140 111244.641 93
  326.142 80074.070 67
  326.144 37780.332 32
  326.146 8951.933 8
  327.137 2892.656 2
  327.139 5927.605 5
  327.141 7896.343 7
  327.143 7364.213 6
  327.146 4766.856 4
  327.148 1936.799 2
  340.036 974.958 1
  340.038 1344.986 1
  340.064 2133.638 2
  340.066 4263.488 4
  340.069 5684.291 5
  340.071 5202.691 4
  340.074 3040.604 3
  340.076 1198.167 1
  340.097 1106.875 1
  340.100 1144.697 1
  340.107 2231.113 2
  340.109 3066.850 3
  340.112 1675.299 1
  340.114 1531.797 1
  340.116 2604.100 2
  340.119 1455.088 1
  340.121 1950.311 2
  340.123 1439.243 1
  340.126 2236.190 2
  340.128 1129.666 1
  340.130 2352.580 2
  340.135 2001.256 2
  340.138 3372.520 3
  340.140 3968.883 3
  340.142 7518.620 6
  340.145 36506.176 31
  340.147 248101.547 208
  340.149 652847.438 548
  340.152 1060363.500 890
  340.154 1190851.625 999
  340.157 944436.563 792
  340.159 505741.187 424
  340.161 153741.641 129
  340.164 11487.437 10
  340.166 4971.472 4
  340.168 3901.351 3
  340.171 1611.738 1
  340.173 4122.199 3
  340.176 938.768 1
  340.178 2056.464 2
  340.180 1341.226 1
  340.183 1654.764 1
  340.185 1718.564 1
  340.187 1282.013 1
  340.192 1245.001 1
  340.194 3830.463 3
  340.197 3162.851 3
  340.204 1277.170 1
  340.213 1318.847 1
  340.232 2181.338 2
  340.235 4020.518 3
  340.237 5497.429 5
  340.240 5448.047 5
  340.242 3798.687 3
  340.244 1643.647 1
  340.247 1195.570 1
  340.266 1044.850 1
  341.147 1170.939 1
  341.149 10647.912 9
  341.152 39183.664 33
  341.154 77423.047 65
  341.157 101819.906 85
  341.159 94244.250 79
  341.161 60562.262 51
  341.164 24490.455 21
  341.166 4246.587 4
//