MassBank Record: MPR03054



 nodakenin; LC-ESI-ITFT; MS2; neg; NIB-0837 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03054
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; neg; NIB-0837
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-0837
COMMENT: NIB-0837(-)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: 42 PK$PEAK: m/z int. rel.int. 112.950 7.646 1 118.892 1.401 1 143.072 8.484 1 148.965 3.373 1 160.942 57.441 6 178.938 114.678 11 191.117 3.785 1 210.992 6.024 1 217.127 1.077 1 226.997 3114.572 311 227.881 24.360 2 229.045 116.749 12 230.092 0.864 1 245.056 254.878 25 245.844 8.386 1 251.064 1.676 1 256.061 3.115 1 257.065 27.429 3 276.979 1.216 1 287.052 107.667 11 289.153 10.746 1 293.574 1.481 1 317.099 42.673 4 324.020 2.316 1 347.177 45.406 5 349.027 0.983 1 353.056 0.824 1 364.167 3.733 1 371.170 2.582 1 385.032 2.295 1 389.230 9.725 1 391.254 1.971 1 395.002 4.858 1 397.628 5.789 1 405.593 40.696 4 407.102 10000.000 999 408.361 18.710 2 409.083 4.170 1 420.121 1.049 1 433.423 6.425 1 434.337 2.336 1 435.165 10.676 1 //