MassBank Record: MPR03009



 isoimperatorin; LC-ESI-ITFT; MS2; pos; NIB-0842 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03009
RECORD_TITLE: isoimperatorin; LC-ESI-ITFT; MS2; pos; NIB-0842
DATE: 2016.07.27 (Created 2016.07.27)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0842
COMMENT: NIB-0842(+)isoimperatorinMS2.jdx
COMMENT: KYOUKATSU

CH$NAME: isoimperatorin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C16H14O4 CH$EXACT_MASS: 270.08921 CH$SMILES: CC(C)=CCOc(c21)c(C=3)c(OC(=O)C3)cc(occ2)1 CH$IUPAC: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 CH$LINK: CAS 482-45-1 CH$LINK: KEGG C16976 CH$LINK: NIKKAJI J13.192J
AC$INSTRUMENT: LTQ Orbitrap Elite, 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 230 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 155 to 2000 AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Kinetex C18 (2.1 x 150 mm x 2.6um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% (0 min) to 2 % (2 min) to 98 % (18 min) to 98 % (23 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 271.10 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 82.251 0.241 1 83.278 0.167 1 94.313 0.262 1 95.049 0.429 1 97.251 0.235 1 99.145 0.178 1 105.322 0.526 1 109.192 0.491 1 115.085 0.206 1 119.121 0.262 1 121.049 1.617 1 123.110 0.652 1 125.126 1.003 1 127.112 0.204 1 135.051 2.125 1 139.117 0.179 1 141.079 0.220 1 145.067 0.855 1 146.766 0.959 1 149.140 0.426 1 151.012 0.225 1 153.144 0.414 1 157.058 1.532 1 158.232 0.858 1 159.229 1.099 1 161.093 0.834 1 162.894 0.329 1 164.096 0.461 1 167.285 0.546 1 169.087 0.274 1 171.074 0.763 1 173.291 0.793 1 175.132 0.568 1 176.521 0.357 1 179.054 0.799 1 180.110 0.357 1 183.102 0.724 1 185.209 1.729 1 186.096 0.217 1 187.211 1.708 1 188.112 0.470 1 189.105 1.232 1 190.190 0.706 1 191.035 4.330 1 192.101 0.226 1 197.252 0.829 1 198.233 0.264 1 199.191 0.411 1 200.165 0.583 1 201.142 0.705 1 202.995 10000.000 999 204.453 1.292 1 207.257 0.793 1 209.103 0.336 1 210.310 2.528 1 211.252 2.177 1 212.156 0.832 1 213.045 0.522 1 214.324 2.621 1 214.996 45.472 5 216.050 0.376 1 217.049 0.655 1 224.467 0.258 1 225.102 1.143 1 227.159 2.403 1 227.779 0.452 1 229.098 15.564 2 230.070 2.607 1 235.106 2.600 1 239.086 1.083 1 240.358 1.123 1 241.073 0.271 1 242.077 0.918 1 243.211 4.549 1 250.307 20.105 2 251.044 0.642 1 252.366 1.112 1 253.188 10.235 1 254.205 10.212 1 256.194 0.628 1 256.979 0.172 1 260.337 0.252 1 262.684 0.511 1 270.257 5.682 1 271.211 2.361 1 272.026 0.268 1 //