MassBank Record: MPR03058



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


ACCESSION: MPR03058
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; neg; 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_453.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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V AC$MASS_SPECTROMETRY: COLLISION_GAS He AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 230 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000 AC$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 [M+HCOO-]- MS$FOCUSED_ION: PRECURSOR_TYPE 453.14
PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 131.005 5.238 1 134.004 5.255 1 143.186 7.053 1 149.020 3.712 1 159.041 1.989 1 161.035 38.260 4 174.100 4.832 1 179.033 105.781 11 192.767 4.205 1 210.986 4.471 1 216.953 1.786 1 227.003 3046.250 304 227.915 6.244 1 229.083 75.233 8 231.207 0.956 1 244.985 238.760 24 245.870 3.582 1 248.419 2.980 1 257.069 36.224 4 259.143 2.285 1 275.090 1.149 1 277.437 3.439 1 287.048 93.040 9 287.707 6.480 1 291.091 1.987 1 299.158 3.724 1 301.048 4.574 1 317.161 56.349 6 318.196 4.550 1 327.099 0.977 1 332.341 1.317 1 343.092 7.121 1 347.079 23.191 2 353.242 15.573 2 363.260 2.547 1 365.156 1.561 1 370.100 5.874 1 371.188 12.862 1 373.620 2.284 1 379.168 5.101 1 385.204 3.854 1 389.121 2.032 1 391.314 6.622 1 393.138 2.114 1 404.792 4.834 1 407.114 10000.000 999 408.472 8.622 1 409.138 7.909 1 421.244 2.458 1 423.142 9.212 1 435.036 6.493 1 436.296 1.993 1 437.045 1.013 1 //