MassBank Record: MPR03039



 nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0842 
Mass Spectrum
Chemical Structure


ACCESSION: MPR03039
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0842
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-0842
COMMENT: NIB-0842(+)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: 85 PK$PEAK: m/z int. rel.int. 127.279 0.270 1 145.046 1.792 1 157.124 0.440 1 158.999 1.365 1 159.751 0.344 1 165.140 0.278 1 172.907 0.292 1 175.017 3.218 1 177.029 0.422 1 184.870 0.272 1 187.076 12.347 1 188.082 1.224 1 191.053 1.066 1 193.753 0.517 1 195.060 0.514 1 199.964 1.082 1 201.035 2.030 1 202.919 0.533 1 216.174 0.265 1 227.267 2.939 1 229.062 206.346 21 230.107 0.806 1 231.078 0.278 1 233.077 0.394 1 241.082 0.693 1 244.032 0.810 1 245.021 0.727 1 247.050 10000.000 999 247.656 503.442 50 249.163 2.782 1 250.240 0.741 1 251.044 0.751 1 252.236 1.008 1 254.585 0.520 1 258.928 1.066 1 265.007 0.281 1 273.113 0.676 1 275.147 0.315 1 276.184 0.264 1 277.232 0.271 1 280.971 0.713 1 289.102 30.642 3 299.048 0.871 1 312.108 1.442 1 313.193 5.986 1 320.127 1.487 1 322.271 0.832 1 324.185 3.574 1 325.101 1.373 1 328.233 1.123 1 333.199 0.647 1 334.138 1.192 1 335.159 1.063 1 336.131 0.624 1 337.281 1.512 1 342.218 0.803 1 343.090 1.522 1 351.302 2.187 1 354.759 3.956 1 355.438 0.368 1 359.227 0.429 1 360.191 0.610 1 361.340 0.264 1 362.376 2.259 1 363.249 3.134 1 364.183 1.283 1 365.329 1.655 1 366.589 0.559 1 367.458 2.074 1 373.157 3.661 1 376.145 1.448 1 376.997 1.228 1 379.275 0.671 1 381.112 1.025 1 385.008 2.225 1 386.230 0.807 1 390.231 2.481 1 391.246 19.063 2 392.432 0.423 1 393.262 0.493 1 394.306 2.430 1 395.308 1.418 1 397.750 3.563 1 401.104 0.605 1 409.220 0.762 1 //