MassBank Record: MPR02603

Mass Spectrum

Chemical Structure

ACCESSION: MPR02603
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS; pos; NIB-0933
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-0933
COMMENT: NIB-0933(+)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.
  152.062 108.992 11
  152.0622 141.211 14
  152.0623 129.051 13
  152.0624 82.176 8
  163.054 97.656 10
  163.0542 153.806 15
  163.0543 167.904 17
  163.0544 129.652 13
  165.069 147.585 15
  165.0692 407.638 41
  165.070 674.843 67
  165.0702 767.516 77
  165.0703 617.256 62
  165.0704 339.605 34
  165.0705 114.546 11
  166.073 96.421 10
  166.0732 94.852 9
  176.062 124.346 12
  176.0622 188.942 19
  176.0623 199.591 20
  176.0624 148.871 15
  176.0625 74.862 7
  178.077 104.104 10
  178.0772 167.808 17
  178.078 186.446 19
  178.0782 146.536 15
  178.0783 78.621 8
  189.069 189.600 19
  189.0692 345.160 34
  189.070 424.255 42
  189.0702 368.436 37
  189.0703 221.569 22
  189.0704 83.909 8
  191.085 72.643 7
  191.0852 109.084 11
  191.0853 113.865 11
  191.086 83.836 8
  205.064 82.793 8
  205.065 95.857 10
  205.0652 78.596 8
  207.080 89.114 9
  207.081 83.986 8
  219.080 73.959 7
  221.060 81.428 8
  221.0602 79.323 8
  222.067 72.907 7
  237.091 83.002 8
  237.0912 76.872 8
  265.085 152.848 15
  265.086 219.837 22
  265.0862 221.162 22
  265.0863 156.421 16
  265.087 73.140 7
  282.088 123.863 12
  282.0882 182.397 18
  282.089 187.875 19
  282.0892 136.361 14
  297.111 144.073 14
  297.1112 331.314 33
  297.112 484.265 48
  297.1122 493.947 49
  297.113 354.419 35
  297.1132 168.651 17
  298.115 89.931 9
  298.116 82.113 8
  299.127 71.134 7
  299.128 80.372 8
  342.167 150.495 15
  342.1672 189.173 19
  342.168 1901.282 190
  342.1682 5285.642 528
  342.169 8773.229 876
  342.170 10000.000 999
  342.1702 8055.018 805
  342.171 4423.923 442
  342.1712 1450.909 145
  342.172 219.612 22
  343.170 86.968 9
  343.171 558.192 56
  343.1712 1371.514 137
  343.172 2103.814 210
  343.173 2242.237 224
  343.1732 1686.972 169
  343.174 853.937 85
  343.1742 249.648 25
  344.174 147.916 15
  344.175 230.884 23
  344.1752 248.405 25
  344.176 187.849 19
  344.1762 95.511 10
  356.148 87.601 9
  356.1482 97.543 10
  356.149 76.597 8
  374.159 95.363 10
  374.1592 101.342 10
  374.160 75.550 8
  683.330 121.564 12
  683.331 177.408 18
  683.333 180.617 18
  683.335 129.045 13
//