MassBank Record: MPR01561

Mass Spectrum

Chemical Structure

ACCESSION: MPR01561
RECORD_TITLE: magnoflorine; LC-ESI-ITFT; MS; pos; NIB-0582
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-0582
COMMENT: NIB-0582(+)magnoflorine.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 MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: RETENTION_TIME 12.36
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  171.148 317137.813 3
  171.149 408485.813 4
  171.150 366903.500 4
  186.032 457531.281 5
  186.033 788268.625 9
  186.034 928198.438 10
  186.035 768637.250 8
  186.036 428982.094 5
  298.076 228212.906 2
  298.134 279038.344 3
  298.136 374858.406 4
  298.138 4294657.500 47
  298.140 15715516.000 170
  298.142 31342054.000 340
  298.144 41738388.000 452
  298.146 39183108.000 425
  298.148 25576268.000 277
  298.149 10516850.000 114
  298.151 1892088.250 20
  298.153 450685.781 5
  298.155 255521.734 3
  298.157 243567.313 3
  299.140 288877.875 3
  299.142 1730347.625 19
  299.144 4584740.500 50
  299.146 7505199.500 81
  299.148 8486864.000 92
  299.149 6766091.500 73
  299.151 3625884.250 39
  299.153 1082379.625 12
  300.147 327073.531 4
  300.149 525826.813 6
  300.151 596406.438 6
  300.153 480192.250 5
  300.155 260150.094 3
  312.156 230327.797 2
  312.158 390602.500 4
  312.160 454722.000 5
  312.162 373959.094 4
  328.154 252449.187 3
  328.156 265016.219 3
  342.082 308350.625 3
  342.085 448580.375 5
  342.087 442718.594 5
  342.089 241464.656 3
  342.151 289578.406 3
  342.154 281545.250 3
  342.156 406745.594 4
  342.159 839299.125 9
  342.161 1627742.875 18
  342.163 14723124.000 160
  342.166 43606372.000 472
  342.168 76678120.000 831
  342.171 92211744.000 999
  342.173 78354192.000 849
  342.175 45522148.000 493
  342.178 15689778.000 170
  342.180 1817068.250 20
  342.183 755429.000 8
  342.185 570047.813 6
  342.187 339431.344 4
  342.190 334143.531 4
  342.199 235028.828 3
  342.252 269664.125 3
  342.254 368421.438 4
  342.257 441919.344 5
  342.259 408105.281 4
  343.165 1228571.000 13
  343.167 5811043.500 63
  343.170 13178778.000 143
  343.172 19312854.000 209
  343.174 19793664.000 214
  343.177 14218477.000 154
  343.179 6661118.500 72
  343.182 1559006.125 17
  344.171 797246.938 9
  344.173 1579662.250 17
  344.176 2077814.375 23
  344.178 1934620.375 21
  344.180 1291531.500 14
  344.183 624954.875 7
  344.185 255765.094 3
  356.149 240489.547 3
  360.178 240911.469 3
  360.181 276303.406 3
  374.152 240749.406 3
  374.155 603427.500 7
  374.158 940091.563 10
  374.161 1015604.938 11
  374.163 772076.063 8
  374.166 390782.625 4
  388.174 265817.625 3
  388.177 262683.438 3
  683.318 264711.281 3
  683.325 435625.188 5
  683.332 500784.875 5
  683.339 410930.281 4
  683.345 232131.641 3
  684.331 243612.016 3
  684.338 246731.469 3
//