MassBank Record: MPR01482

Mass Spectrum

Chemical Structure

ACCESSION: MPR01482
RECORD_TITLE: Rhynchophylline; LC-ESI-ITFT; MS; pos; NIB-0449
DATE: 2015.10.08
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0449
COMMENT: NIB-0449(+)rhynchophylline.jdx
COMMENT: CHOTOKO
CH$NAME: Rhynchophylline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C22H28N2O4
CH$EXACT_MASS: 384.20491
CH$SMILES: COC=C(C(=O)OC)C([H])(C1)C([H])(CC)CN(C4)C([H])1C(C4)(C(=O)2)c(c3)c(ccc3)N2
CH$IUPAC: InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-/t14-,15-,19-,22+/m0/s1
CH$LINK: CAS 76-66-4
CH$LINK: KEGG C09236
CH$LINK: NIKKAJI J9.110C
AC$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 40 % (30 min) to 100 % (35 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.05
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.
  135.101 30096.598 4
  135.102 31134.271 5
  140.002 28031.717 4
  149.0230 27553.934 4
  149.0235 37002.879 5
  149.024 34637.078 5
  153.126 67299.133 10
  153.127 105624.539 15
  153.1280 114657.273 17
  153.1285 87419.750 13
  153.129 44044.820 6
  155.973 64826.629 9
  155.9740 110505.172 16
  155.9745 128249.539 19
  155.975 104472.859 15
  155.976 57197.391 8
  163.132 26994.502 4
  163.133 36434.430 5
  163.134 34351.016 5
  171.1480 49997.742 7
  171.1485 94640.438 14
  171.149 120646.555 18
  171.150 108470.367 16
  171.151 67366.227 10
  186.033 51325.336 8
  186.034 87833.055 13
  186.035 102425.828 15
  186.0360 83887.398 12
  186.0365 46179.008 7
  187.126 31534.814 5
  187.127 33116.227 5
  196.999 57304.141 8
  197.000 92777.547 14
  197.001 103580.781 15
  197.002 81190.180 12
  197.003 42208.125 6
  200.021 36269.598 5
  200.022 61953.996 9
  200.024 71901.555 11
  200.025 58705.250 9
  200.026 32539.506 5
  204.139 29330.711 4
  206.040 29581.570 4
  206.041 31633.299 5
  214.985 43584.777 6
  214.986 107267.469 16
  214.987 167324.000 24
  214.988 182002.156 27
  214.989 139907.391 20
  214.991 72051.703 11
  327.081 27576.850 4
  327.083 72353.523 11
  327.085 116390.891 17
  327.087 129244.648 19
  327.090 101063.078 15
  327.092 52955.813 8
  353.180 37083.789 5
  353.182 92879.352 14
  353.185 146329.109 21
  353.187 159999.594 23
  353.190 123198.945 18
  353.192 63323.109 9
  354.187 28433.605 4
  354.190 35274.438 5
  354.192 31470.416 5
  371.096 61424.215 9
  371.099 118809.469 17
  371.101 153033.234 22
  371.104 138598.453 20
  371.107 86661.867 13
  371.109 33355.949 5
  372.100 29126.859 4
  372.102 29448.553 4
  385.199 55643.902 8
  385.202 182646.297 27
  385.205 1370713.125 200
  385.208 3677803.750 537
  385.210 6036457.500 882
  385.213 6835653.000 999
  385.216 5465092.000 799
  385.219 2954370.500 432
  385.222 912161.125 133
  385.225 76290.477 11
  385.228 31571.035 5
  385.230 28303.318 4
  386.206 125230.102 18
  386.209 548544.875 80
  386.212 1168540.750 171
  386.215 1622024.375 237
  386.218 1577520.750 231
  386.220 1070976.375 157
  386.223 467437.531 68
  386.226 96491.352 14
  387.211 49014.586 7
  387.214 122992.234 18
  387.217 185397.172 27
  387.220 191411.031 28
  387.223 136946.234 20
  387.226 62822.531 9
  407.194 27101.031 4
//