MassBank Record: MPR02999



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


ACCESSION: MPR02999
RECORD_TITLE: isoimperatorin; LC-ESI-ITFT; MS; 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(+)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 15.954 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. 159.043 46.124 5 159.044 69.306 7 159.0442 65.270 7 159.045 41.736 4 171.026 40.308 4 175.039 51.374 5 175.0392 46.358 5 194.153 47.981 5 194.154 62.527 6 194.155 49.123 5 195.087 41.676 4 195.088 59.728 6 195.0882 52.924 5 197.095 91.243 9 197.096 153.776 15 197.0962 192.053 19 197.097 144.568 14 197.0972 82.940 8 203.028 98.268 10 203.029 224.781 22 203.030 254.591 25 203.0302 282.522 28 203.031 253.987 25 203.0312 634.732 63 203.032 2315.804 231 203.033 5473.539 547 203.0332 8895.016 889 203.034 10000.000 999 203.035 6956.888 695 203.0352 3726.699 372 203.036 1172.207 117 203.0362 370.263 37 203.037 180.590 18 203.038 49.335 5 203.048 40.906 4 204.035 93.856 9 204.0352 342.329 34 204.036 747.267 75 204.037 1184.536 118 204.0372 1251.931 125 204.038 837.458 84 204.039 429.887 43 204.0392 133.452 13 204.040 43.164 4 205.038 45.220 5 205.0382 51.497 5 205.040 41.507 4 205.041 40.506 4 217.104 52.816 5 217.105 44.783 4 219.174 47.756 5 219.175 46.292 5 271.088 41.129 4 271.089 103.232 10 271.090 130.443 13 271.091 143.758 14 271.092 169.058 17 271.093 480.264 48 271.094 1621.316 162 271.095 3216.005 321 271.096 4869.691 486 271.097 4701.435 470 271.098 2994.359 299 271.099 1404.733 140 271.100 403.485 40 271.101 126.471 13 271.102 79.201 8 272.096 58.203 6 272.097 200.036 20 272.098 469.465 47 272.099 761.876 76 272.100 859.507 86 272.101 599.102 60 272.102 320.888 32 272.103 97.998 10 273.101 56.399 6 273.102 76.035 8 273.103 74.390 7 273.104 51.542 5 277.215 57.437 6 277.216 57.126 6 279.157 64.468 6 279.158 105.252 11 279.159 121.421 12 279.160 86.543 9 279.161 47.620 5 332.328 46.883 5 332.329 90.807 9 332.331 135.185 14 332.332 127.508 13 332.333 80.662 8 343.283 46.631 5 343.284 54.628 5 391.283 61.045 6 391.284 73.951 7 391.286 54.282 5 396.074 43.181 4 396.076 41.441 4 430.888 48.456 5 430.890 40.245 4 //