MassBank Record: MPR00074

Mass Spectrum

Chemical Structure

ACCESSION: MPR00074
RECORD_TITLE: Rhynchophylline; LC-ESI-ITFT; MS; neg
DATE: 2016.01.25 (Created 2016.01.25)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: Rhynchophylline
COMMENT: Standard
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 300 C
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100 to 2000
AC$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: 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.
  141.016 91.450 9
  141.017 147.153 15
  141.018 159.941 16
  141.0182 121.162 12
  209.081 100.214 10
  209.082 124.346 12
  209.083 91.509 9
  217.002 143.739 14
  217.004 143.408 14
  234.975 99.918 10
  234.976 111.459 11
  248.960 88.014 9
  254.938 113.215 11
  254.940 126.638 13
  254.941 94.789 9
  341.107 123.068 12
  341.110 143.586 14
  341.112 102.392 10
  377.079 87.800 9
  377.082 162.347 16
  377.085 235.764 24
  377.088 201.179 20
  377.092 120.729 12
  383.179 271.488 27
  383.182 486.122 49
  383.186 1055.887 105
  383.189 2789.327 279
  383.192 5930.725 592
  383.195 9199.369 919
  383.198 10000.000 999
  383.202 6811.036 680
  383.205 3488.108 348
  383.208 859.836 86
  383.211 104.162 10
  383.214 91.579 9
  384.186 102.116 10
  384.189 245.628 25
  384.192 657.196 66
  384.195 1413.321 141
  384.198 2221.116 222
  384.202 2470.318 247
  384.205 1713.711 171
  384.208 901.817 90
  384.211 228.203 23
  385.196 126.872 13
  385.199 224.991 22
  385.202 311.162 31
  385.206 283.656 28
  385.209 175.600 18
  419.170 95.386 10
  419.174 122.054 12
  419.178 94.726 9
  465.197 106.037 11
  465.201 115.487 12
  483.090 90.032 9
  533.116 98.339 10
  557.143 99.857 10
  557.149 207.754 21
  557.154 332.381 33
  557.160 388.801 39
  557.165 304.190 30
  557.171 161.303 16
  558.157 97.286 10
  558.163 117.550 12
  558.168 90.939 9
  559.151 151.653 15
  559.157 221.994 22
  559.163 229.162 23
  559.168 161.215 16
  560.159 110.667 11
  560.165 113.059 11
  561.153 100.254 10
  561.159 94.850 9
  767.376 100.402 10
  767.385 207.079 21
  767.394 334.260 33
  767.403 395.107 39
  767.412 285.691 29
  767.421 149.222 15
  768.386 93.833 9
  768.396 159.310 16
  768.405 211.726 21
  768.414 185.669 19
  768.423 114.909 11
  881.323 143.644 14
  881.334 221.699 22
  881.345 237.138 24
  881.356 166.965 17
  882.331 114.586 11
  882.342 154.002 15
  882.354 132.151 13
  883.319 96.707 10
  883.330 168.246 17
  883.341 224.978 22
  883.352 200.029 20
  883.364 121.288 12
  884.330 101.651 10
  884.342 134.018 13
  884.353 112.034 11
  963.333 87.592 9
//