MassBank Record: MPR01688

Mass Spectrum

Chemical Structure

ACCESSION: MPR01688
RECORD_TITLE: magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0589; [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-0589
COMMENT: NIB-0589(-)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.
  161.043 4077.079 1
  161.044 7437.718 3
  161.0450 9225.930 3
  161.0455 8111.788 3
  161.046 4901.207 2
  211.774 2494.978 1
  233.065 3044.815 1
  233.066 2977.807 1
  269.096 5508.668 2
  269.098 18972.160 7
  269.100 36438.988 13
  269.101 47088.738 16
  269.103 42992.094 15
  269.105 27240.164 9
  269.106 10761.167 4
  325.123 3275.528 1
  325.125 4031.381 1
  325.127 3909.635 1
  325.130 3450.923 1
  325.132 2990.554 1
  326.131 21427.750 7
  326.133 85505.336 30
  326.135 180959.297 63
  326.138 252778.859 88
  326.140 248365.203 86
  326.142 170634.109 59
  326.144 75217.727 26
  326.146 15167.087 5
  326.149 3150.374 1
  327.137 6670.711 2
  327.139 12560.813 4
  327.141 15848.742 6
  327.143 14060.898 5
  327.146 8549.344 3
  327.148 3067.589 1
  340.062 2326.931 1
  340.064 3282.185 1
  340.066 7106.300 2
  340.069 12052.472 4
  340.071 11878.604 4
  340.074 6597.272 2
  340.076 2974.928 1
  340.078 2655.956 1
  340.097 2393.566 1
  340.100 2466.060 1
  340.102 2958.325 1
  340.109 2899.527 1
  340.112 3674.520 1
  340.114 3103.378 1
  340.116 3597.883 1
  340.121 4939.320 2
  340.123 2265.372 1
  340.126 3419.006 1
  340.130 7031.927 2
  340.135 3776.152 1
  340.138 11581.492 4
  340.140 12669.604 4
  340.142 21354.885 7
  340.145 130319.953 45
  340.147 697962.813 242
  340.149 1711367.500 594
  340.152 2659916.250 923
  340.154 2877767.500 999
  340.157 2194353.000 762
  340.159 1115096.750 387
  340.161 305887.219 106
  340.164 31428.947 11
  340.166 17553.484 6
  340.168 6911.466 2
  340.171 7934.554 3
  340.173 10455.189 4
  340.178 2486.723 1
  340.180 5204.167 2
  340.183 3779.730 1
  340.185 2968.909 1
  340.190 3585.068 1
  340.192 2543.415 1
  340.194 5260.717 2
  340.197 2863.234 1
  340.199 2298.744 1
  340.204 2517.593 1
  340.209 3029.225 1
  340.213 2434.047 1
  340.230 2518.254 1
  340.232 6905.094 2
  340.235 8598.755 3
  340.237 9069.396 3
  340.240 9667.857 3
  340.242 7618.029 3
  340.244 2948.335 1
  340.247 2201.210 1
  341.147 2811.866 1
  341.149 26935.293 9
  341.152 87057.383 30
  341.154 160600.250 56
  341.157 200442.672 70
  341.159 176501.484 61
  341.161 106987.500 37
  341.164 39523.680 14
  341.166 5316.917 2
//