MassBank Record: MPR00075

Mass Spectrum

Chemical Structure

ACCESSION: MPR00075
RECORD_TITLE: Rhynchophylline; LC-ESI-ITFT; MS; pos
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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.
  121.065 10.566 1
  153.125 31.607 3
  153.126 111.774 11
  153.127 225.952 23
  153.128 284.030 28
  153.129 223.776 22
  153.1292 121.325 12
  153.130 41.542 4
  153.131 17.856 2
  153.132 20.272 2
  153.133 21.376 2
  153.134 14.122 1
  154.130 12.157 1
  154.1302 26.076 3
  154.131 33.773 3
  154.132 27.369 3
  154.133 15.110 2
  160.075 18.600 2
  160.0752 26.853 3
  160.076 22.643 2
  160.077 13.594 1
  215.118 11.046 1
  265.131 17.499 2
  265.133 24.831 2
  265.135 24.439 2
  265.136 16.171 2
  267.147 16.251 2
  267.149 20.759 2
  267.151 17.358 2
  269.161 12.925 1
  269.162 23.661 2
  269.164 31.000 3
  269.166 27.659 3
  269.168 17.072 2
  353.176 17.151 2
  353.179 50.091 5
  353.182 102.491 10
  353.184 148.063 15
  353.187 150.255 15
  353.190 102.589 10
  353.193 51.688 5
  353.196 16.310 2
  354.183 17.238 2
  354.186 31.513 3
  354.189 40.467 4
  354.191 35.191 4
  354.194 21.527 2
  383.189 10.815 1
  383.193 20.754 2
  383.196 28.229 3
  383.199 26.328 3
  383.202 16.919 2
  385.189 14.130 1
  385.193 70.685 7
  385.196 193.486 19
  385.199 628.800 63
  385.202 2154.158 215
  385.206 5150.756 515
  385.209 8411.171 840
  385.212 10000.000 999
  385.215 7879.332 787
  385.218 4450.102 445
  385.222 1733.713 173
  385.225 552.365 55
  385.228 306.801 31
  385.231 273.715 27
  385.235 177.174 18
  385.238 77.388 8
  386.197 26.389 3
  386.200 71.380 7
  386.203 275.853 28
  386.207 824.903 82
  386.210 1670.479 167
  386.213 2382.096 238
  386.216 2372.016 237
  386.220 1609.346 161
  386.223 804.663 80
  386.226 264.763 26
  386.229 101.736 10
  386.233 70.373 7
  386.236 54.156 5
  386.239 28.346 3
  387.205 24.128 2
  387.208 87.051 9
  387.212 201.611 20
  387.215 322.809 32
  387.218 375.204 37
  387.221 293.128 29
  387.225 165.609 17
  387.228 66.044 7
  387.231 21.397 2
  388.214 22.816 2
  388.217 37.225 4
  388.220 44.416 4
  388.224 36.063 4
  388.227 21.108 2
  407.188 12.039 1
  407.192 17.706 2
  407.195 18.180 2
  407.199 12.623 1
//