MassBank Record: MPR02642

Mass Spectrum

Chemical Structure

ACCESSION: MPR02642
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0926
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-0926
COMMENT: NIB-0926(-)magnoflorineMS2.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 MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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: SOLVENT A:0.1 % HCOOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 340.16
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  282.089 24.366 2
  282.090 44.191 4
  282.0902 50.899 5
  282.091 38.809 4
  282.0912 18.429 2
  310.108 37.053 4
  310.109 49.663 5
  310.1092 44.189 4
  310.110 25.611 3
  323.436 27.715 3
  323.437 29.810 3
  323.4372 20.892 2
  325.092 19.114 2
  325.105 19.676 2
  325.106 21.358 2
  325.107 23.431 2
  325.109 22.141 2
  325.111 20.179 2
  325.112 36.670 4
  325.113 21.852 2
  325.114 25.312 3
  325.115 32.855 3
  325.116 33.247 3
  325.117 23.906 2
  325.118 24.219 2
  325.1182 51.214 5
  325.119 20.916 2
  325.120 39.624 4
  325.121 64.056 6
  325.122 30.622 3
  325.1222 31.110 3
  325.123 68.609 7
  325.124 49.679 5
  325.125 31.432 3
  325.126 49.901 5
  325.1262 75.645 8
  325.127 43.555 4
  325.1272 104.089 10
  325.128 26.895 3
  325.1282 53.050 5
  325.129 73.546 7
  325.130 101.736 10
  325.131 1555.167 155
  325.1312 5020.672 502
  325.132 8805.642 880
  325.1322 10000.000 999
  325.133 7584.065 758
  325.1332 3608.811 361
  325.134 833.409 83
  325.1342 92.889 9
  325.135 46.534 5
  325.136 76.550 8
  325.1362 118.943 12
  325.137 31.384 3
  325.1372 49.274 5
  325.138 48.252 5
  325.1382 58.691 6
  325.139 45.891 5
  325.1392 83.583 8
  325.141 65.189 7
  325.142 31.727 3
  325.1422 32.371 3
  325.143 62.308 6
  325.144 18.730 2
  325.1442 36.404 4
  325.145 62.792 6
  325.146 24.609 2
  325.1462 27.131 3
  325.147 19.553 2
  325.1472 41.329 4
  325.148 29.031 3
  325.149 26.882 3
  325.150 27.808 3
  325.152 29.927 3
  325.154 27.331 3
  325.155 20.965 2
  325.156 25.766 3
  325.157 18.907 2
  325.159 18.742 2
  325.160 19.057 2
  325.162 20.394 2
  325.165 20.584 2
  325.168 19.350 2
  325.172 19.417 2
  326.134 156.883 16
  326.1342 610.716 61
  326.135 1188.805 119
  326.1352 1469.016 147
  326.136 1213.883 121
  326.1362 644.522 64
  326.137 182.434 18
  326.840 25.138 3
  326.841 30.505 3
  326.8412 24.085 2
  341.158 39.467 4
  341.1582 85.039 8
  341.159 113.038 11
  341.1592 100.069 10
  341.160 57.654 6
  341.161 18.622 2
//