MassBank Record: MPR01495

Mass Spectrum

Chemical Structure

ACCESSION: MPR01495
RECORD_TITLE: Rhynchophylline; LC-ESI-ITFT; MS; pos; NIB-0475
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-0475
COMMENT: NIB-0475(+)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.
  135.1010 36153.633 15
  135.1015 53676.453 22
  135.1020 55350.422 22
  135.1025 39730.426 16
  140.0020 29268.092 12
  140.0025 31326.119 13
  149.023 27639.719 11
  149.024 25831.660 10
  153.126 57970.727 23
  153.127 93090.703 38
  153.1280 103523.305 42
  153.1285 80892.523 33
  153.129 41872.895 17
  155.973 52948.766 21
  155.9740 94929.609 38
  155.9745 115289.133 47
  155.975 98492.820 40
  155.976 57257.266 23
  163.132 33053.363 13
  163.133 46826.539 19
  163.1340 46445.563 19
  163.1345 32067.176 13
  171.1480 45553.770 18
  171.1485 92358.273 37
  171.149 124028.070 50
  171.150 116937.469 47
  171.151 76131.266 31
  171.152 30433.672 12
  186.033 63694.254 26
  186.034 113186.414 46
  186.0350 136790.344 55
  186.0355 116342.992 47
  186.036 67038.453 27
  187.126 31921.967 13
  187.127 34915.688 14
  187.128 26841.012 11
  196.999 49761.641 20
  197.000 84846.961 34
  197.001 99459.563 40
  197.002 82357.836 33
  197.003 46373.453 19
  200.021 41966.367 17
  200.022 72695.664 29
  200.023 86369.758 35
  200.025 72404.125 29
  200.026 41188.449 17
  204.139 28638.324 12
  204.140 25668.492 10
  206.040 36257.785 15
  206.041 40627.031 16
  206.042 32133.305 13
  214.985 29360.387 12
  214.986 78883.594 32
  214.987 129253.266 52
  214.988 146154.375 59
  214.989 116439.820 47
  214.991 62117.234 25
  279.158 24685.105 10
  279.160 28056.811 11
  327.083 30795.605 12
  327.085 50808.688 21
  327.087 57716.184 23
  327.090 46149.313 19
  353.180 53631.633 22
  353.182 139906.703 57
  353.185 224390.922 91
  353.187 248524.859 101
  353.190 193598.266 78
  353.192 100589.172 41
  353.195 28161.748 11
  354.187 44692.563 18
  354.189 56728.508 23
  354.192 50666.238 21
  354.195 31075.592 13
  371.096 46799.367 19
  371.099 89945.281 36
  371.101 115946.922 47
  371.104 105190.656 43
  371.107 65765.008 27
  371.109 25184.975 10
  385.202 73109.008 30
  385.205 508916.594 206
  385.207 1341485.750 543
  385.210 2187104.000 886
  385.213 2466796.250 999
  385.216 1963359.875 795
  385.219 1051769.875 426
  385.222 314984.781 128
  386.206 38365.539 16
  386.209 182794.109 74
  386.212 402263.063 163
  386.215 571068.250 231
  386.217 565968.750 229
  386.220 390961.406 158
  386.223 173436.203 70
  386.226 36014.352 15
  387.214 35890.375 15
  387.217 54807.250 22
  387.220 57773.254 23
  387.223 42493.668 17
//