MassBank Record: MPR03032



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


ACCESSION: MPR03032
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; 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(+)nodakeninMS.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 MS 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: RETENTION_TIME 9.779 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. 177.053 185.653 19 177.0532 707.675 71 177.054 1366.006 136 177.0542 2004.480 200 177.055 1833.815 183 177.0552 1153.449 115 177.056 535.593 54 177.0562 184.210 18 178.057 214.654 21 178.058 219.828 22 178.0582 144.888 14 187.038 150.697 15 187.0382 241.237 24 187.039 256.749 26 187.0392 172.681 17 193.047 167.602 17 193.048 559.425 56 193.049 1024.510 102 193.0492 1442.867 144 193.050 1249.811 125 193.0502 763.164 76 193.051 321.991 32 194.053 159.558 16 195.063 373.804 37 195.064 1175.852 117 195.0642 2047.130 205 195.065 2729.359 273 195.0652 2205.981 220 195.066 1313.997 131 195.067 501.710 50 195.0672 148.942 15 196.067 157.181 16 196.068 256.691 26 196.0682 290.910 29 196.069 203.411 20 229.084 290.697 29 229.085 489.698 49 229.0852 626.425 63 229.086 481.503 48 229.087 279.675 28 247.089 317.547 32 247.090 427.523 43 247.091 480.779 48 247.092 438.513 44 247.093 746.170 75 247.0932 2217.103 221 247.094 5299.083 529 247.095 8618.684 861 247.096 10000.000 999 247.097 7080.938 707 247.098 3831.256 383 247.0982 1121.372 112 247.099 200.157 20 248.097 219.090 22 248.0972 633.925 63 248.098 1097.482 110 248.099 1466.067 146 248.100 1189.972 119 248.101 703.151 70 248.102 251.487 25 409.137 149.886 15 409.139 159.538 16 409.141 214.832 21 409.143 513.290 51 409.145 1469.133 147 409.146 2596.331 259 409.148 3564.335 356 409.150 3000.759 300 409.152 1792.027 179 409.153 669.141 67 410.148 362.366 36 410.150 625.529 62 410.152 835.334 83 410.153 678.842 68 410.155 400.656 40 426.171 200.413 20 426.173 352.741 35 426.175 480.822 48 426.177 400.063 40 426.179 237.630 24 431.126 393.933 39 431.128 751.458 75 431.130 1111.471 111 431.132 1043.000 104 431.133 649.728 65 431.135 286.616 29 432.132 215.954 22 432.134 229.439 23 432.136 153.247 15 454.202 174.494 17 454.204 305.552 31 454.206 413.563 41 454.208 340.951 34 454.210 202.283 20 732.842 148.031 15 732.846 158.855 16 839.266 210.246 21 839.271 291.376 29 839.276 246.291 25 839.281 151.093 15 //