MassBank Record: MPR03401

Mass Spectrum

Chemical Structure

ACCESSION: MPR03401
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS; neg; NIB-1161
DATE: 2016.09.06 (Created 2016.09.06)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-1161
COMMENT: NIB-1161(-)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 Elite, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 270 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Kinetex C18 (2.1 x 150 mm x 2.6um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% to 2 % (5 min) to 98 % (30 min) to 98 % (35 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.82
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.
  112.986 89.738 9
  112.9865 125.780 13
  112.987 110.182 11
  112.9875 64.665 6
  310.108 94.834 9
  310.110 137.764 14
  310.111 126.806 13
  310.112 79.858 8
  325.131 166.654 17
  325.132 305.194 30
  325.133 431.722 43
  325.134 378.340 38
  325.136 232.872 23
  325.137 98.588 10
  326.138 71.452 7
  326.140 125.595 13
  326.141 186.211 19
  326.142 212.822 21
  326.143 157.180 16
  326.145 88.490 9
  340.147 116.685 12
  340.148 197.787 20
  340.150 237.864 24
  340.151 343.342 34
  340.152 1074.156 107
  340.154 3570.173 357
  340.155 6815.416 681
  340.156 10000.000 999
  340.158 9186.503 918
  340.159 5736.708 573
  340.160 2550.750 255
  340.162 742.886 74
  340.163 268.201 27
  340.164 209.795 21
  340.166 88.839 9
  341.154 76.589 8
  341.156 225.919 23
  341.157 733.122 73
  341.158 1416.234 141
  341.160 2105.479 210
  341.161 1981.413 198
  341.162 1249.560 125
  341.164 571.408 57
  341.165 163.673 16
  342.159 74.147 7
  342.161 147.544 15
  342.162 225.955 23
  342.163 238.646 24
  342.165 165.001 16
  342.166 90.205 9
  386.156 77.143 8
  386.158 279.649 28
  386.159 844.277 84
  386.161 1444.745 144
  386.163 1886.074 188
  386.164 1485.371 148
  386.166 878.237 88
  386.167 312.234 31
  386.169 93.213 9
  387.161 73.151 7
  387.163 200.854 20
  387.164 337.440 34
  387.166 419.603 42
  387.168 316.575 32
  387.169 182.993 18
  387.171 62.532 6
  389.183 67.641 7
  454.149 71.639 7
  454.151 72.134 7
  551.179 70.690 7
  551.182 64.114 6
  577.251 74.119 7
  577.254 68.127 7
  583.200 84.403 8
  583.203 134.854 13
  583.206 145.146 15
  583.210 98.343 10
  681.312 143.061 14
  681.316 261.318 26
  681.320 368.871 37
  681.324 321.881 32
  681.328 197.250 20
  681.331 82.491 8
  682.317 86.789 9
  682.321 138.609 14
  682.325 152.114 15
  682.329 105.409 11
  727.318 68.102 7
  727.322 118.364 12
  727.326 158.236 16
  727.330 128.562 13
  727.334 76.621 8
  728.325 61.286 6
  728.329 78.258 8
  1068.479 65.591 7
  1068.486 100.214 10
  1068.494 99.866 10
  1068.501 64.436 6
  1069.488 66.436 7
  1069.495 73.830 7
//