MassBank Record: MPR03064



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


ACCESSION: MPR03064
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_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: 57 PK$PEAK: m/z int. rel.int. 119.048 34.438 3 130.123 51.166 5 135.019 16.374 2 146.005 39.047 4 161.002 22.574 2 179.042 150.765 15 189.026 18.413 2 205.022 24.155 2 207.163 27.703 3 208.954 26.728 3 211.102 160.953 16 215.036 22.918 2 223.025 18.286 2 227.054 10000.000 999 227.785 156.844 16 228.818 181.815 18 233.188 39.036 4 235.002 26.742 3 239.944 55.922 6 243.181 34.649 3 245.054 1384.071 138 246.630 27.985 3 257.148 67.914 7 258.893 77.810 8 267.822 28.305 3 271.141 32.738 3 274.130 18.386 2 277.178 21.304 2 281.193 41.729 4 282.294 42.357 4 287.145 197.733 20 291.212 66.061 7 299.128 21.594 2 302.279 27.728 3 305.571 17.480 2 317.181 80.529 8 318.184 70.651 7 319.057 42.783 4 321.098 32.091 3 323.282 49.662 5 326.389 12.679 1 332.255 14.492 1 344.568 71.883 7 347.120 124.081 12 350.274 115.368 12 353.165 123.282 12 361.469 86.099 9 363.304 71.030 7 364.198 21.214 2 371.182 86.125 9 374.090 34.006 3 379.233 56.016 6 388.281 49.209 5 389.258 86.676 9 391.269 20.974 2 392.036 17.682 2 407.054 111.921 11 //