MassBank Record: MPR01488

Mass Spectrum

Chemical Structure

ACCESSION: MPR01488
RECORD_TITLE: Rhynchophylline; LC-ESI-ITFT; MS; pos; NIB-0468
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-0468
COMMENT: NIB-0468(+)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 20.07
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.
  133.086 28580.961 4
  135.1010 28505.451 4
  135.1015 41993.789 6
  135.102 43439.863 6
  135.103 31584.496 5
  140.0020 32701.098 5
  140.0025 35179.188 5
  153.126 62104.945 9
  153.127 99694.633 14
  153.1280 110169.195 16
  153.1285 85253.719 12
  153.129 43480.172 6
  155.973 57726.270 8
  155.9740 105407.555 15
  155.9745 129841.469 19
  155.975 112351.500 16
  155.976 66183.945 10
  163.133 37508.801 5
  163.134 36704.117 5
  171.1480 47454.887 7
  171.1485 96555.055 14
  171.149 130036.180 19
  171.150 123102.313 18
  171.151 80978.594 12
  171.152 33630.438 5
  186.033 67209.125 10
  186.034 118848.070 17
  186.035 143667.391 21
  186.0360 122519.320 18
  186.0365 71023.828 10
  187.126 34494.746 5
  187.127 36731.719 5
  187.128 27377.025 4
  196.999 57823.898 8
  197.000 98714.578 14
  197.001 115488.367 17
  197.002 94918.594 14
  197.003 52219.059 8
  200.021 39024.230 6
  200.022 69858.898 10
  200.024 84472.953 12
  200.025 71567.570 10
  200.026 40811.637 6
  204.139 30413.439 4
  206.040 34926.309 5
  206.041 39313.891 6
  206.042 30793.320 4
  214.985 41574.648 6
  214.986 108791.711 16
  214.987 176357.766 26
  214.988 197746.531 29
  214.989 156117.484 23
  214.991 82384.711 12
  327.083 53766.828 8
  327.085 88251.883 13
  327.087 99820.969 15
  327.090 79424.148 12
  327.092 42191.629 6
  353.182 47003.719 7
  353.185 75210.461 11
  353.187 83526.813 12
  353.190 65407.809 10
  353.192 34129.273 5
  371.096 52951.203 8
  371.099 101171.109 15
  371.101 130473.977 19
  371.104 118899.109 17
  371.107 75095.938 11
  371.109 29391.984 4
  372.100 29751.023 4
  372.102 30391.779 4
  383.197 32812.336 5
  383.200 31357.594 5
  385.196 28067.268 4
  385.202 195840.813 28
  385.205 1351328.000 196
  385.208 3631021.750 528
  385.210 6011318.000 874
  385.213 6872217.500 999
  385.216 5546177.000 806
  385.219 3021383.250 439
  385.222 925637.813 135
  385.225 41630.828 6
  385.228 48035.688 7
  386.206 134915.531 20
  386.209 563139.625 82
  386.212 1196803.125 174
  386.215 1667779.875 242
  386.218 1630107.875 237
  386.220 1110915.625 161
  386.223 483041.750 70
  386.226 92465.492 13
  387.211 56288.926 8
  387.214 136482.156 20
  387.217 205244.281 30
  387.220 213291.438 31
  387.223 154316.016 22
  387.226 71920.406 10
  407.194 33139.063 5
  407.197 29449.348 4
//