MassBank Record: MPR01508

Mass Spectrum

Chemical Structure

ACCESSION: MPR01508
RECORD_TITLE: Rhynchophylline; LC-ESI-ITFT; MS2; pos; NIB-0470
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-0470
COMMENT: NIB-0470(+)rhynchophyllineMS2.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 MS2
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: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 385.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  158.059 2829.887 6
  158.0600 3305.110 7
  158.0605 2586.857 5
  160.073 5973.917 12
  160.074 12128.583 24
  160.075 15481.575 31
  160.076 13169.369 27
  160.077 7192.994 15
  187.086 2953.833 6
  187.087 2947.843 6
  215.115 2921.471 6
  215.116 6373.645 13
  215.117 8537.474 17
  215.118 7580.317 15
  215.120 4320.487 9
  226.141 4706.035 9
  226.143 7517.366 15
  226.144 7852.363 16
  226.145 5452.435 11
  226.146 2335.768 5
  241.129 6069.888 12
  241.130 23023.965 46
  241.132 44256.973 89
  241.133 54269.090 110
  241.135 44497.313 90
  241.136 23312.105 47
  241.137 6345.249 13
  242.135 4498.605 9
  242.136 6160.870 12
  242.138 5567.946 11
  242.139 3235.357 7
  265.130 3497.052 7
  265.132 7417.595 15
  265.133 9711.728 20
  265.135 8454.054 17
  265.136 4744.853 10
  267.144 5289.732 11
  267.145 27913.078 56
  267.147 62889.117 127
  267.148 87066.445 176
  267.150 80247.805 162
  267.152 48329.492 98
  267.153 16510.826 33
  268.149 6004.302 12
  268.151 10895.516 22
  268.152 12862.471 26
  268.154 10086.126 20
  268.156 4894.134 10
  269.160 7861.157 16
  269.162 21104.697 43
  269.164 32947.082 66
  269.165 33836.258 68
  269.167 23007.154 46
  269.169 9432.218 19
  270.165 3383.224 7
  270.167 4847.303 10
  270.169 4650.128 9
  270.170 2932.565 6
  297.121 2987.799 6
  297.123 4148.310 8
  297.125 3856.332 8
  297.127 2368.530 5
  321.154 5444.104 11
  321.156 15821.800 32
  321.158 25840.660 52
  321.160 27578.979 56
  321.163 19525.918 39
  321.165 8385.744 17
  322.161 3889.762 8
  322.163 4997.006 10
  322.165 4315.916 9
  322.167 2429.088 5
  353.144 2760.084 6
  353.149 2361.035 5
  353.154 2614.677 5
  353.159 3867.881 8
  353.164 2686.808 5
  353.169 4114.652 8
  353.174 4045.273 8
  353.177 3422.228 7
  353.179 75313.305 152
  353.182 245095.109 495
  353.184 432741.125 873
  353.187 495056.313 999
  353.189 378152.688 763
  353.192 180968.563 365
  353.194 41769.121 84
  353.199 2774.935 6
  353.209 4175.644 8
  353.214 2943.148 6
  353.219 3215.160 6
  353.224 2901.904 6
  353.229 2296.621 5
  354.181 7142.562 14
  354.184 34383.016 69
  354.186 71709.711 145
  354.189 92298.148 186
  354.191 78705.266 159
  354.194 42947.387 87
  354.197 12410.597 25
//