MassBank Record: MPR03042



 nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0845 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03042
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0845
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-0845
COMMENT: NIB-0845(+)nodakeninMS2.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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V AC$MASS_SPECTROMETRY: COLLISION_GAS He AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 230 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 155 to 2000 AC$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 409.15 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 127.065 1.040 1 147.083 0.926 1 163.085 1.330 1 165.131 1.441 1 175.066 2.160 1 179.264 1.079 1 185.063 2.026 1 187.080 7.764 1 189.034 2.086 1 191.051 4.507 1 197.981 0.876 1 201.186 1.683 1 204.209 1.000 1 205.069 1.045 1 213.119 0.945 1 215.120 1.108 1 215.992 1.827 1 217.060 2.024 1 222.118 0.964 1 226.274 0.739 1 227.073 1.521 1 229.042 189.287 19 229.836 1.129 1 232.421 0.949 1 245.099 7.337 1 247.073 10000.000 999 248.977 1.687 1 250.294 2.505 1 252.118 0.793 1 256.158 0.729 1 257.189 1.129 1 259.129 0.710 1 261.103 0.862 1 262.827 2.028 1 267.193 0.887 1 269.250 1.406 1 273.200 0.893 1 275.164 1.371 1 276.320 1.097 1 277.167 1.125 1 283.172 0.796 1 289.154 15.388 2 291.204 0.840 1 297.095 1.442 1 299.063 1.314 1 302.220 0.827 1 303.068 1.589 1 304.105 0.940 1 305.177 1.030 1 306.214 1.048 1 307.193 3.568 1 312.188 0.817 1 313.178 2.770 1 315.697 1.321 1 317.239 0.929 1 319.282 0.891 1 320.223 1.357 1 321.292 2.047 1 323.244 2.044 1 326.261 0.735 1 327.176 1.697 1 328.213 1.587 1 332.115 1.306 1 334.119 2.767 1 335.128 0.707 1 337.210 2.308 1 338.099 0.710 1 345.191 0.706 1 347.192 1.379 1 348.172 1.180 1 349.233 1.239 1 350.286 1.643 1 354.178 2.218 1 355.122 5.236 1 355.852 0.843 1 357.196 0.785 1 361.157 1.946 1 363.199 5.982 1 364.260 5.244 1 365.227 8.305 1 366.090 2.066 1 367.278 3.185 1 368.183 1.693 1 372.374 1.081 1 373.123 4.618 1 376.180 1.378 1 377.397 3.055 1 378.181 1.681 1 379.477 3.109 1 381.309 3.676 1 385.272 1.148 1 385.902 0.938 1 390.191 9.989 1 391.156 39.813 4 391.910 4.895 1 393.746 1.807 1 399.496 3.553 1 400.117 2.656 1 408.218 2.363 1 409.195 2.185 1 //