MassBank Record: MPR03038



 nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0841 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03038
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0841
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-0841
COMMENT: NIB-0841(+)nodakeninMS2.jdx
COMMENT: KYOUKATSU

CH$NAME: nodakenin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C20H24O9 CH$EXACT_MASS: 408.14203 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C)(C)[C@@]([H])(C2)Oc(c3)c(cc(C=4)c(OC(=O)C4)3)2 CH$IUPAC: InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 CH$LINK: CAS 495-31-8 CH$LINK: KEGG C09279 CH$LINK: NIKKAJI J10.620H
AC$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 409.15 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 127.149 1.287 1 127.919 0.284 1 142.008 0.388 1 145.116 2.336 1 159.123 0.599 1 173.018 0.178 1 175.039 2.523 1 177.124 0.388 1 179.096 0.822 1 180.063 0.199 1 183.197 0.398 1 187.027 15.680 2 201.096 1.497 1 213.957 0.676 1 227.188 1.246 1 229.071 198.078 20 230.032 0.605 1 231.116 0.280 1 232.195 0.384 1 247.080 10000.000 999 248.961 2.899 1 249.649 0.270 1 252.162 0.179 1 253.118 0.365 1 255.389 0.597 1 257.223 0.261 1 259.177 0.204 1 262.112 0.257 1 265.110 0.183 1 273.977 0.439 1 275.074 0.331 1 277.427 0.402 1 287.608 0.356 1 289.121 13.811 1 291.368 1.091 1 301.072 0.169 1 303.154 0.357 1 309.396 0.326 1 313.165 0.776 1 315.783 0.205 1 324.142 0.938 1 325.172 0.661 1 327.121 0.613 1 329.558 0.321 1 331.109 0.780 1 333.104 0.280 1 334.268 0.743 1 335.225 0.394 1 338.278 0.171 1 343.060 0.503 1 343.689 0.200 1 345.160 0.708 1 347.162 1.078 1 349.205 0.397 1 353.131 0.282 1 355.139 0.590 1 362.297 0.776 1 363.336 1.217 1 365.016 1.389 1 365.828 0.396 1 369.306 0.287 1 373.123 1.436 1 377.170 0.576 1 379.218 1.240 1 380.239 0.460 1 381.160 1.069 1 387.145 0.962 1 390.321 2.647 1 391.234 12.505 1 394.119 1.139 1 //