MassBank Record: MPR02598

Mass Spectrum

Chemical Structure

ACCESSION: MPR02598
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS; pos; NIB-0928
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-0928
COMMENT: NIB-0928(+)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 7.62
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 92.574 9
  152.0622 137.448 14
  152.0623 141.947 14
  152.0624 103.419 10
  163.054 94.403 9
  163.0542 169.941 17
  163.0543 206.470 21
  163.0544 177.178 18
  163.055 105.417 11
  165.069 83.502 8
  165.0692 306.694 31
  165.070 592.775 59
  165.0702 761.934 76
  165.0703 691.201 69
  165.0704 439.033 44
  165.0705 183.042 18
  166.073 78.832 8
  166.0732 91.869 9
  166.0733 75.702 8
  176.062 109.715 11
  176.0622 179.180 18
  176.0623 201.052 20
  176.0624 159.494 16
  176.0625 86.611 9
  178.077 77.197 8
  178.0772 139.541 14
  178.078 170.254 17
  178.0782 146.928 15
  178.0783 88.294 9
  189.069 168.615 17
  189.070 335.420 34
  189.0702 441.155 44
  189.0703 408.810 41
  189.0704 265.322 27
  189.0705 112.864 11
  191.085 102.236 10
  191.0852 118.426 12
  191.086 97.092 10
  205.065 74.495 7
  205.0652 94.243 9
  205.0653 84.177 8
  207.080 83.506 8
  207.081 81.818 8
  221.060 76.837 8
  221.0602 81.080 8
  265.085 119.153 12
  265.086 186.682 19
  265.0862 202.260 20
  265.087 154.725 15
  265.0872 80.119 8
  282.088 105.501 11
  282.0882 168.470 17
  282.089 184.971 18
  282.0892 143.184 14
  282.090 75.138 8
  297.111 117.224 12
  297.1112 282.535 28
  297.112 426.074 43
  297.1122 446.962 45
  297.113 330.954 33
  297.1132 164.886 16
  298.115 78.136 8
  298.116 76.522 8
  299.128 73.639 7
  313.149 70.995 7
  342.167 164.588 16
  342.1672 97.398 10
  342.168 1381.710 138
  342.1682 4512.499 451
  342.169 8177.383 817
  342.170 10000.000 999
  342.1702 8638.366 863
  342.171 5164.905 516
  342.1712 1940.472 194
  342.172 376.015 38
  342.173 81.398 8
  342.1732 100.142 10
  342.174 70.160 7
  343.171 427.206 43
  343.1712 1193.344 119
  343.172 1975.084 197
  343.173 2242.077 224
  343.1732 1799.106 180
  343.174 987.325 99
  343.1742 330.021 33
  344.174 115.634 12
  344.175 209.257 21
  344.1752 254.088 25
  344.176 216.885 22
  344.177 127.584 13
  356.148 80.042 8
  356.149 97.326 10
  356.1492 83.324 8
  374.159 98.798 10
  374.160 116.433 12
  374.1602 96.649 10
  683.330 105.194 11
  683.332 155.180 16
  683.333 159.518 16
  683.335 115.152 12
//