MassBank Record: MPR02993



 isoimperatorin; LC-ESI-ITFT; MS; pos; NIB-0836 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02993
RECORD_TITLE: isoimperatorin; LC-ESI-ITFT; MS; pos; NIB-0836
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-0836
COMMENT: NIB-0836(+)isoimperatorinMS.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 MS 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: RETENTION_TIME 15.952 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. 159.044 69.793 7 159.0443 66.856 7 167.070 65.59 7 194.153 67.469 7 194.154 93.157 9 194.155 78.696 8 195.087 74.894 7 195.088 113.457 11 195.0883 109.583 11 195.089 69.804 7 197.095 163.328 16 197.096 281.103 28 197.0963 367.65 37 197.097 290.267 29 197.0973 171.26 17 203.029 135.552 14 203.030 216.811 22 203.0303 303.721 30 203.031 242.904 24 203.0313 482.456 48 203.032 1728.157 173 203.033 4819.31 481 203.0333 8090.984 808 203.034 10000 999 203.035 7471.539 746 203.0353 4277.466 427 203.036 1429.832 143 203.0363 416.009 42 203.037 97.404 10 204.035 69.102 7 204.0353 253.099 25 204.036 633.893 63 204.037 1042.123 104 204.0373 1209.589 121 204.038 861.168 86 204.0383 473.953 47 204.039 154.077 15 205.038 69.25 7 219.174 80.077 8 219.175 81.209 8 231.138 74.67 7 271.089 95.343 10 271.090 156.845 16 271.091 181.873 18 271.092 176.336 18 271.093 435.021 43 271.094 1481.024 148 271.095 3073.469 307 271.096 4771.455 477 271.097 4827.51 482 271.098 3141.374 314 271.099 1551.003 155 271.100 450.784 45 271.101 124.579 12 272.097 187.241 19 272.098 470.818 47 272.099 775.814 78 272.100 914.965 91 272.101 659.804 66 272.102 366.495 37 272.103 116.265 12 273.103 65.919 7 279.157 90.095 9 279.158 149.797 15 279.159 180.931 18 279.160 133.128 13 279.161 75.248 8 332.328 85.723 9 332.329 172.631 17 332.331 263.471 26 332.332 257.448 26 332.333 165.169 17 332.334 79.084 8 333.334 66.177 7 337.233 70.405 7 337.234 235.373 24 337.236 456.18 46 337.237 677.605 68 337.238 637.538 64 337.240 403.041 40 337.241 186.506 19 337.737 120.959 12 337.738 199.218 20 337.739 235.429 24 337.741 171.064 17 337.742 96.136 10 343.283 75.522 8 343.284 88.65 9 343.286 63.878 6 391.283 103.744 10 391.284 125.006 12 391.286 92.262 9 430.888 74.796 7 430.890 63.943 6 490.398 69.606 7 490.400 113.898 11 490.403 127.598 13 490.405 89.358 9 1221.990 64.071 6 1321.984 71.949 7 //