MassBank Record: MPR03035



 nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0838 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03035
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0838
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-0838
COMMENT: NIB-0838(+)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: 37 PK$PEAK: m/z int. rel.int. 119.097 0.238 1 127.043 1.131 1 145.052 1.886 1 159.121 1.277 1 173.091 0.364 1 175.076 0.319 1 186.370 0.379 1 187.039 9.243 1 191.415 0.237 1 201.068 2.231 1 211.090 0.237 1 227.084 1.298 1 229.027 217.123 22 229.659 3.167 1 230.376 0.261 1 247.054 10000.000 999 248.645 3.744 1 249.473 1.450 1 250.594 0.750 1 254.249 1.441 1 265.063 0.454 1 275.123 0.524 1 280.167 0.192 1 289.119 5.897 1 290.112 0.463 1 307.057 0.423 1 310.189 0.491 1 311.315 0.210 1 313.173 1.232 1 313.873 0.718 1 327.099 0.238 1 331.526 0.387 1 337.320 0.523 1 355.139 1.405 1 373.166 2.308 1 381.133 0.515 1 391.201 3.674 1 //