MassBank Record: MPR01671

Mass Spectrum

Chemical Structure

ACCESSION: MPR01671
RECORD_TITLE: magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0572; [M-H+CH3COO]-
DATE: 2015.10.20 (Created 2015.10.20)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0572
COMMENT: NIB-0572(-)magnoflorineMS2(400).jdx
COMMENT: BOUI
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 XL, 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$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 300 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Thermo Fisher Scientific Hypersil GOLD C18 (2.1 x 100 mm x 1.9um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% (0 min) to 30 % (20 min) to 100 % (30 min) to 100 % (35 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 400.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+CH3COO]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  211.614 2115.745 1
  211.615 2435.017 1
  211.616 1906.811 1
  325.123 2209.672 1
  325.125 3638.750 1
  325.127 4705.385 2
  325.130 4726.775 2
  325.132 3655.814 1
  325.134 2050.846 1
  326.131 14913.823 5
  326.133 73106.016 25
  326.135 169747.063 58
  326.138 253658.547 87
  326.140 264986.656 91
  326.142 194614.297 67
  326.144 93955.742 32
  326.146 22863.637 8
  327.137 4593.607 2
  327.139 9341.918 3
  327.141 12406.784 4
  327.143 11545.091 4
  327.146 7451.226 3
  327.148 3028.470 1
  339.995 2136.874 1
  340.029 1893.316 1
  340.036 1597.266 1
  340.038 1710.720 1
  340.062 3239.259 1
  340.064 4330.044 1
  340.066 6490.791 2
  340.069 9189.412 3
  340.071 7423.477 3
  340.076 2702.674 1
  340.083 1959.605 1
  340.085 2298.176 1
  340.090 2223.509 1
  340.102 3108.703 1
  340.104 3840.330 1
  340.109 2755.277 1
  340.114 2126.910 1
  340.116 7885.867 3
  340.119 7344.922 3
  340.123 2767.766 1
  340.126 9641.972 3
  340.128 7485.976 3
  340.133 5089.876 2
  340.135 11547.521 4
  340.140 7912.018 3
  340.142 15141.085 5
  340.145 83313.234 29
  340.147 579512.875 200
  340.149 1548451.125 533
  340.152 2549110.250 878
  340.154 2899689.250 999
  340.157 2330365.500 803
  340.159 1266786.125 436
  340.161 392100.031 135
  340.164 26887.699 9
  340.166 13757.639 5
  340.168 12876.846 4
  340.171 4150.113 1
  340.173 5146.406 2
  340.176 7426.010 3
  340.178 10385.330 4
  340.180 3185.881 1
  340.183 2600.695 1
  340.185 8428.277 3
  340.187 8086.854 3
  340.190 3336.555 1
  340.192 3659.155 1
  340.194 6809.489 2
  340.197 3323.661 1
  340.199 3298.307 1
  340.202 3095.117 1
  340.209 3692.005 1
  340.213 2110.112 1
  340.218 2687.203 1
  340.228 3519.918 1
  340.230 2342.958 1
  340.232 1622.710 1
  340.235 3656.787 1
  340.237 5601.690 2
  340.240 8386.552 3
  340.242 8419.430 3
  340.244 3999.318 1
  340.247 1651.687 1
  340.275 2059.379 1
  340.308 1830.535 1
  341.149 17963.455 6
  341.152 64072.730 22
  341.154 124515.820 43
  341.157 161964.109 56
  341.159 148393.375 51
  341.161 94098.570 32
  341.164 37148.730 13
  341.166 5987.391 2
  400.175 2082.920 1
  400.178 2731.462 1
  400.181 2531.777 1
  400.184 1672.714 1
//