MassBank Record: MPR02594

Mass Spectrum

Chemical Structure

ACCESSION: MPR02594
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS; pos; NIB-0924
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-0924
COMMENT: NIB-0924(+)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 7.58
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % HCOOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  152.062 119.743 12
  152.0622 160.244 16
  152.0623 150.962 15
  152.0624 99.396 10
  163.054 113.400 11
  163.0542 179.697 18
  163.0543 196.828 20
  163.055 152.035 15
  165.069 152.200 15
  165.0692 434.081 43
  165.070 732.925 73
  165.0702 847.709 85
  165.0703 692.845 69
  165.0704 386.842 39
  165.0705 129.289 13
  166.073 106.590 11
  166.0732 109.562 11
  176.062 145.541 15
  176.0622 213.770 21
  176.0623 219.383 22
  176.0624 158.530 16
  178.077 112.440 11
  178.0772 177.977 18
  178.078 195.164 19
  178.0782 151.230 15
  189.069 220.957 22
  189.070 399.838 40
  189.0702 490.259 49
  189.0703 424.589 42
  189.0704 253.286 25
  189.071 92.367 9
  191.085 116.352 12
  191.086 118.427 12
  191.0862 84.733 8
  205.065 86.234 9
  207.080 93.622 9
  207.081 84.707 8
  221.060 89.206 9
  265.085 81.417 8
  265.086 163.514 16
  265.0862 217.241 22
  265.0863 203.291 20
  265.087 132.830 13
  282.088 142.965 14
  282.089 193.741 19
  282.0892 184.514 18
  282.090 122.842 12
  282.112 83.568 8
  297.111 200.783 20
  297.112 375.384 38
  297.1122 471.803 47
  297.113 418.481 42
  297.1132 256.827 26
  297.114 97.871 10
  298.116 80.675 8
  328.153 141.763 14
  328.154 339.583 34
  328.1542 513.953 51
  328.155 541.967 54
  328.1552 402.927 40
  328.156 199.975 20
  329.158 91.827 9
  329.1582 85.294 9
  342.167 104.580 10
  342.168 630.771 63
  342.1682 3093.915 309
  342.169 6905.963 690
  342.1692 9932.924 992
  342.170 10000.000 999
  342.171 7071.280 706
  342.1712 3282.979 328
  342.172 791.944 79
  343.171 244.743 24
  343.1712 910.431 91
  343.172 1787.157 179
  343.1722 2334.965 233
  343.173 2150.018 215
  343.174 1377.628 138
  343.1742 559.224 56
  343.175 103.704 10
  344.174 173.421 17
  344.175 242.790 24
  344.176 236.399 24
  344.1762 160.279 16
  356.148 98.081 10
  356.149 98.571 10
  374.159 110.434 11
  374.160 107.954 11
  596.245 102.013 10
  596.246 285.896 29
  596.248 479.848 48
  596.249 553.060 55
  596.250 450.373 45
  596.252 249.682 25
  596.253 81.307 8
  597.250 115.200 12
  597.252 165.684 17
  597.253 166.125 17
  597.254 116.332 12
  683.333 83.502 8
//