MassBank Record: MPR01493

Mass Spectrum

Chemical Structure

ACCESSION: MPR01493
RECORD_TITLE: Rhynchophylline; LC-ESI-ITFT; MS; pos; NIB-0473
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-0473
COMMENT: NIB-0473(+)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 20.08
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.
  133.0860 35037.711 12
  133.0865 36443.496 13
  133.087 26481.922 9
  135.1010 30568.178 11
  135.1015 44931.875 16
  135.102 45662.480 16
  135.103 32162.867 11
  140.0020 31176.367 11
  140.0025 33233.230 12
  140.003 24547.496 9
  153.1260 27713.313 10
  153.1265 72267.242 25
  153.127 115298.063 40
  153.1280 126918.961 44
  153.1285 98260.125 34
  153.129 50822.551 18
  155.973 63391.668 22
  155.9740 110026.586 38
  155.9745 130105.133 45
  155.975 108455.188 38
  155.976 61712.273 22
  163.132 34439.328 12
  163.133 47976.422 17
  163.1340 46592.063 16
  163.1345 31314.594 11
  171.1480 48445.723 17
  171.1485 96971.805 34
  171.149 128635.031 45
  171.150 120087.492 42
  171.151 77990.703 27
  171.152 32158.391 11
  186.033 60354.148 21
  186.034 104704.836 37
  186.035 123695.602 43
  186.0360 102865.922 36
  186.0365 58047.441 20
  187.126 34058.074 12
  187.127 34989.477 12
  187.128 25185.453 9
  196.999 53058.164 19
  197.000 89537.250 31
  197.001 103293.992 36
  197.002 83825.500 29
  197.003 45878.570 16
  200.021 43438.113 15
  200.022 73785.430 26
  200.024 85871.234 30
  200.025 70289.961 25
  200.026 38611.129 13
  204.139 25390.137 9
  206.040 37739.051 13
  206.041 41818.320 15
  206.042 32239.113 11
  214.985 34566.867 12
  214.986 89023.750 31
  214.987 141852.313 50
  214.988 156579.359 55
  214.989 122002.484 43
  214.991 63957.004 22
  327.083 35730.391 12
  327.085 57771.535 20
  327.087 64270.715 22
  327.090 50252.496 18
  327.092 26235.420 9
  353.182 45425.152 16
  353.185 70054.992 24
  353.187 75845.297 27
  353.190 58196.395 20
  353.192 29997.553 10
  371.096 60272.969 21
  371.099 115407.539 40
  371.101 147653.750 52
  371.104 132949.688 46
  371.107 82660.227 29
  371.109 31671.137 11
  372.100 27091.047 9
  372.102 27532.428 10
  385.199 29091.867 10
  385.202 87230.992 30
  385.205 606210.750 212
  385.208 1588129.750 555
  385.210 2562621.500 896
  385.213 2858512.000 999
  385.216 2250187.250 786
  385.219 1194035.125 417
  385.222 359374.406 126
  385.225 36116.625 13
  386.206 50898.848 18
  386.209 223765.141 78
  386.212 479073.094 167
  386.215 667093.938 233
  386.218 650158.375 227
  386.220 442027.875 154
  386.223 193280.141 68
  386.226 40744.965 14
  387.214 48919.352 17
  387.217 75391.828 26
  387.220 79843.797 28
  387.223 59132.496 21
  387.226 28816.164 10
//