MassBank Record: MPR03063



 nodakenin; LC-ESI-ITFT; MS2; neg; NIB-0836 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03063
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; neg; NIB-0836
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-0836
COMMENT: NIB-0836(-)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: 42 PK$PEAK: m/z int. rel.int. 118.902 56.778 6 142.967 18.895 2 148.994 111.495 11 160.980 25.205 3 174.088 19.228 2 179.023 120.945 12 191.363 25.569 3 211.045 157.761 16 227.010 10000.000 999 227.959 100.915 10 229.009 51.742 5 233.041 13.779 1 245.008 611.512 61 251.073 33.888 3 253.125 34.743 3 257.008 92.898 9 259.044 33.173 3 272.116 24.689 2 275.053 33.416 3 287.055 529.709 53 297.169 58.440 6 299.849 62.348 6 309.275 43.100 4 317.125 156.973 16 329.102 51.696 5 335.111 84.616 8 336.938 12.342 1 338.678 56.604 6 345.807 22.525 2 347.224 304.793 30 348.112 28.814 3 363.008 97.571 10 364.069 57.746 6 371.121 10.941 1 379.079 83.264 8 380.165 50.486 5 388.252 177.050 18 388.973 144.473 14 391.175 111.225 11 391.938 137.954 14 406.081 10.671 1 408.157 36.205 4 //