MassBank Record: MPR01686

Mass Spectrum

Chemical Structure

ACCESSION: MPR01686
RECORD_TITLE: magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0587; [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-0587
COMMENT: NIB-0587(-)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.
  159.028 1997.670 2
  159.029 2176.127 3
  159.030 1660.160 2
  161.042 2605.692 3
  161.043 8492.029 10
  161.044 15873.886 19
  161.0450 20079.031 24
  161.0455 17914.828 21
  161.046 10982.654 13
  161.047 4039.741 5
  179.0550 1647.475 2
  179.0555 1669.021 2
  233.062 2265.732 3
  233.063 4824.806 6
  233.065 6740.098 8
  233.066 6607.653 8
  233.067 4512.628 5
  233.069 1951.892 2
  269.096 9963.454 12
  269.098 34800.445 42
  269.100 67838.922 81
  269.101 88939.148 106
  269.103 82413.875 99
  269.105 53095.199 64
  269.106 21396.943 26
  269.108 3370.870 4
  293.084 2560.277 3
  293.086 3251.690 4
  293.088 2896.466 3
  293.090 1748.517 2
  325.127 2847.077 3
  325.130 3743.939 4
  325.132 3481.711 4
  325.134 2255.059 3
  326.131 6905.200 8
  326.133 26527.805 32
  326.135 55281.363 66
  326.138 76447.453 91
  326.140 74439.125 89
  326.142 50622.352 61
  326.144 21975.389 26
  326.146 4190.402 5
  327.135 2354.731 3
  327.137 7231.042 9
  327.139 13112.252 16
  327.141 16180.764 19
  327.143 14088.442 17
  327.146 8402.182 10
  327.148 2984.859 4
  340.064 1633.262 2
  340.066 2376.876 3
  340.069 2441.300 3
  340.071 1960.018 2
  340.126 1787.980 2
  340.128 1861.812 2
  340.130 3442.938 4
  340.133 1830.880 2
  340.138 2998.480 4
  340.140 2568.973 3
  340.142 3790.139 5
  340.145 39099.953 47
  340.147 208802.859 250
  340.149 505218.875 604
  340.152 778063.563 931
  340.154 835242.938 999
  340.157 631504.438 755
  340.159 316878.750 379
  340.161 83959.422 100
  340.164 5024.894 6
  340.166 3414.701 4
  340.168 2809.661 3
  340.171 2013.564 2
  340.173 3609.015 4
  340.176 2118.854 3
  340.178 2024.229 2
  340.180 2051.532 2
  340.183 1512.409 2
  340.185 1522.561 2
  340.235 1712.562 2
  340.237 2692.236 3
  340.240 2418.159 3
  340.242 1621.340 2
  341.149 24953.006 30
  341.152 80181.477 96
  341.154 146481.625 175
  341.157 180813.688 216
  341.159 157338.516 188
  341.161 94390.281 113
  341.164 35336.617 42
  341.166 7278.685 9
  341.169 1884.322 2
  342.166 1859.423 2
  342.168 2076.479 2
  342.171 1787.725 2
  401.141 1631.699 2
  401.144 1665.347 2
  402.142 1959.273 2
  402.145 2857.439 3
  402.148 2885.238 3
  402.151 2040.792 2
//