MassBank Record: MPR03068



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


ACCESSION: MPR03068
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_407.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-H]- MS$FOCUSED_ION: PRECURSOR_TYPE 407.13
PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 119.049 33.340 3 126.909 16.386 2 143.051 46.644 5 160.994 51.800 5 179.027 295.005 29 189.009 16.713 2 193.115 76.522 8 211.008 87.726 9 212.096 11.921 1 227.023 10000.000 999 227.705 201.989 20 229.086 321.795 32 230.164 49.715 5 232.075 28.146 3 243.067 15.595 2 244.154 18.067 2 245.015 779.086 78 251.005 47.847 5 257.137 184.512 18 258.327 31.588 3 259.040 46.515 5 273.068 18.049 2 287.085 322.614 32 289.158 20.313 2 290.978 32.133 3 299.075 62.095 6 310.796 90.158 9 317.180 239.816 24 319.028 18.432 2 321.249 24.033 2 325.154 113.403 11 325.780 14.677 1 329.086 28.177 3 337.102 47.495 5 343.190 9.365 1 347.151 289.086 29 349.075 12.872 1 361.088 43.096 4 362.203 39.159 4 363.221 276.495 28 364.636 23.756 2 377.327 30.826 3 379.050 29.609 3 380.033 29.298 3 389.339 86.234 9 390.041 26.589 3 392.046 102.962 10 406.204 10.825 1 //