MassBank Record: MPR02874

Mass Spectrum

Chemical Structure

ACCESSION: MPR02874
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS2; pos; NIB-0458
DATE: 2016.01.12 (Created 2016.01.12)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0458
COMMENT: NIB-0458(+)magnoflorineMS2.jdx
COMMENT: OUBAKU
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 MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME ChromaNik Technologies SunShell C18 (2.1 x 100 mm x 2.6um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% (15 min) to 100 % (15 min) to 100 % (17 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 342.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  192.099 101.525 10
  192.100 247.655 25
  192.101 405.250 40
  192.102 465.957 47
  192.103 328.514 33
  192.105 178.156 18
  253.084 118.733 12
  253.086 165.898 17
  253.088 141.117 14
  265.081 248.238 25
  265.083 611.295 61
  265.085 1002.742 100
  265.086 1150.537 115
  265.088 810.830 81
  265.090 440.990 44
  265.092 138.363 14
  266.086 111.564 11
  266.088 183.308 18
  266.090 214.337 21
  266.092 153.998 15
  267.101 115.780 12
  267.103 123.218 12
  279.097 181.144 18
  279.099 373.825 37
  279.101 578.710 58
  279.103 580.308 58
  279.105 375.401 38
  279.107 183.789 18
  280.103 96.538 10
  280.105 142.283 14
  280.107 132.489 13
  281.118 87.098 9
  282.086 89.261 9
  282.088 136.977 14
  282.090 135.153 14
  282.092 87.510 9
  285.109 125.679 13
  285.111 205.178 20
  285.113 237.969 24
  285.115 170.352 17
  285.117 94.110 9
  297.099 197.732 20
  297.101 312.005 31
  297.103 405.063 40
  297.105 1066.383 107
  297.107 3437.225 343
  297.110 6699.874 669
  297.112 10000.000 999
  297.114 9434.784 943
  297.116 5934.012 593
  297.118 2699.449 270
  297.120 728.057 73
  297.123 216.482 22
  297.125 184.280 18
  297.127 140.711 14
  297.129 110.726 11
  298.108 166.139 17
  298.111 558.006 56
  298.113 1092.467 109
  298.115 1633.430 163
  298.117 1547.090 155
  298.119 978.559 98
  298.122 453.314 45
  298.124 129.575 13
  299.121 280.533 28
  299.124 847.987 85
  299.126 1461.305 146
  299.128 1917.022 192
  299.130 1517.500 152
  299.132 896.325 90
  299.135 317.100 32
  299.137 87.304 9
  300.126 100.976 10
  300.128 198.823 20
  300.131 298.085 30
  300.133 282.091 28
  300.135 177.313 18
  310.141 87.260 9
  310.143 135.210 14
  310.146 136.300 14
  310.148 88.245 9
  311.119 132.263 13
  311.122 465.080 46
  311.124 1103.385 110
  311.126 1793.712 179
  311.129 2019.276 202
  311.131 1404.028 140
  311.133 753.119 75
  311.136 229.650 23
  312.126 149.633 15
  312.129 277.094 28
  312.131 393.200 39
  312.134 343.636 34
  312.136 209.391 21
  313.138 101.952 10
  313.141 205.242 21
  313.143 312.332 31
  313.145 302.346 30
  313.148 192.761 19
  313.150 91.054 9
//