MassBank Record: MPR03053



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


ACCESSION: MPR03053
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_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: 31 PK$PEAK: m/z int. rel.int. 119.099 1.333 1 130.887 2.733 1 143.085 19.702 2 159.027 1.262 1 160.967 31.176 3 178.956 81.251 8 183.176 2.559 1 211.069 16.112 2 227.005 2871.126 287 229.029 106.133 11 245.026 236.498 24 256.952 48.736 5 257.579 3.025 1 259.362 4.732 1 287.062 86.649 9 287.709 5.573 1 289.075 3.672 1 298.901 9.581 1 301.007 3.498 1 317.054 56.015 6 329.025 6.892 1 347.181 21.037 2 371.130 19.370 2 389.131 13.242 1 391.156 3.023 1 392.955 3.522 1 404.870 7.018 1 406.290 141.778 14 407.099 10000.000 999 408.746 20.689 2 435.173 6.045 1 //