MassBank Record: MPR02591

Mass Spectrum

Chemical Structure

ACCESSION: MPR02591
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS; pos; NIB-0921
DATE: 2015.12.28 (Created 2015.12.28)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0921
COMMENT: NIB-0921(+)magnoflorine.jdx
COMMENT: SHIN-I
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: Orbitrap Velos Pro, 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$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME YMC YMC-Triart C18 (2.0 x 150 mm x 3.0um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 5% (0 min) to 5 % (2 min) to 95 % (18 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.6
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % HCOOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  152.062 130.739 13
  152.0622 162.327 16
  152.0623 142.377 14
  152.0624 86.830 9
  163.054 133.935 13
  163.0542 184.742 18
  163.0543 178.849 18
  163.055 121.772 12
  165.069 217.801 22
  165.070 528.950 53
  165.0702 800.253 80
  165.0703 841.039 84
  165.0704 623.712 62
  165.0705 311.390 31
  165.071 91.370 9
  166.073 86.965 9
  166.0732 111.748 11
  166.0733 101.407 10
  176.062 87.598 9
  176.0622 173.662 17
  176.0623 227.194 23
  176.0624 209.196 21
  176.0625 134.421 13
  178.077 129.680 13
  178.078 184.458 18
  178.0782 183.307 18
  178.0783 127.991 13
  189.069 109.025 11
  189.0692 275.924 28
  189.070 430.750 43
  189.0702 465.866 47
  189.0703 355.985 36
  189.0704 184.166 18
  191.085 98.574 10
  191.0852 131.332 13
  191.086 122.883 12
  205.065 94.753 9
  205.0652 92.963 9
  207.080 94.845 9
  207.081 107.600 11
  207.0812 86.381 9
  221.060 97.639 10
  265.085 101.625 10
  265.086 184.974 18
  265.0862 226.826 23
  265.0863 196.426 20
  265.087 117.804 12
  282.088 85.993 9
  282.0882 161.820 16
  282.089 203.792 20
  282.0892 181.179 18
  282.090 112.056 11
  297.111 88.971 9
  297.1112 257.976 26
  297.112 436.697 44
  297.1122 505.023 50
  297.113 412.395 41
  297.1132 230.119 23
  298.116 85.917 9
  328.153 110.803 11
  328.154 241.302 24
  328.1542 339.369 34
  328.155 334.328 33
  328.1552 231.028 23
  328.156 104.509 10
  328.191 90.820 9
  342.166 110.756 11
  342.167 86.717 9
  342.168 1023.209 102
  342.1682 3896.698 389
  342.169 7664.158 766
  342.1692 10000.000 999
  342.170 9193.332 918
  342.171 5893.191 589
  342.1712 2418.937 242
  342.172 494.388 49
  343.171 309.060 31
  343.1712 1005.747 100
  343.172 1826.163 182
  343.173 2239.206 224
  343.1732 1939.744 194
  343.174 1162.500 116
  343.1742 435.267 43
  344.174 123.639 12
  344.175 220.140 22
  344.1752 263.932 26
  344.176 222.627 22
  344.1762 129.184 13
  356.148 103.291 10
  356.149 93.280 9
  374.159 106.026 11
  374.1592 138.293 14
  374.160 126.542 13
  596.246 194.855 19
  596.248 319.043 32
  596.249 359.493 36
  596.251 286.001 29
  596.252 154.358 15
  597.252 95.183 10
  597.253 93.994 9
//