MassBank Record: MPR03040



 nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0843 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03040
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0843
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-0843
COMMENT: NIB-0843(+)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: 73 PK$PEAK: m/z int. rel.int. 131.134 0.224 1 133.088 0.406 1 141.343 0.589 1 144.984 2.495 1 151.165 0.230 1 158.939 0.971 1 161.122 0.662 1 163.125 0.444 1 171.892 0.298 1 173.224 0.788 1 175.062 1.866 1 185.985 0.186 1 187.017 8.903 1 187.769 0.202 1 201.035 1.252 1 205.591 0.495 1 211.107 0.532 1 215.415 0.463 1 223.048 0.412 1 225.774 0.255 1 226.999 2.037 1 229.067 222.142 22 229.947 0.831 1 231.121 0.250 1 234.627 0.501 1 236.298 0.397 1 247.065 10000.000 999 248.406 5.936 1 249.453 1.153 1 250.429 0.203 1 252.516 0.906 1 253.667 0.254 1 267.090 0.504 1 267.807 0.869 1 271.276 0.210 1 275.143 0.947 1 280.190 0.418 1 284.209 0.310 1 289.156 7.501 1 291.667 1.016 1 293.259 0.308 1 299.356 0.294 1 300.475 0.404 1 303.390 0.316 1 307.169 0.290 1 313.085 1.697 1 325.075 1.109 1 328.264 1.447 1 331.199 0.279 1 332.344 0.320 1 336.477 0.182 1 343.099 0.518 1 347.164 0.902 1 349.126 0.929 1 350.247 0.460 1 351.342 0.295 1 355.170 0.290 1 363.179 1.105 1 364.066 0.324 1 365.118 2.570 1 366.473 0.377 1 373.092 2.366 1 374.316 0.458 1 376.199 0.785 1 381.114 0.594 1 382.119 0.592 1 390.268 1.344 1 391.208 12.092 1 392.358 0.832 1 394.973 1.323 1 398.478 1.399 1 400.428 2.226 1 419.117 0.719 1 //