MassBank Record: MPR03025
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nodakenin; LC-ESI-ITFT; MS; pos; NIB-0838
Mass Spectrum
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Chemical Structure

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ACCESSION: MPR03025
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; pos; NIB-0838
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-0838
COMMENT: NIB-0838(+)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 9.808
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
177.054 227.809 23
177.0542 376.304 38
177.055 438.620 44
177.0552 314.170 31
177.056 174.844 17
187.038 104.713 10
187.0382 179.882 18
187.039 234.389 23
187.0392 183.915 18
187.040 108.743 11
193.049 170.414 17
193.0492 270.287 27
193.050 285.908 29
193.0502 190.857 19
195.064 178.011 18
195.0642 376.794 38
195.065 589.340 59
195.0652 604.744 60
195.066 396.514 40
195.067 198.319 20
229.084 158.719 16
229.085 297.890 30
229.0852 432.247 43
229.086 391.784 39
229.087 241.538 24
229.088 103.068 10
247.091 153.805 15
247.092 193.712 19
247.093 307.340 31
247.094 797.995 80
247.0942 2310.719 231
247.095 4074.672 407
247.096 5558.880 555
247.097 4628.360 462
247.098 2760.610 276
247.099 1016.820 102
247.0992 214.145 21
248.097 257.013 26
248.098 506.424 51
248.099 767.685 77
248.100 752.502 75
248.101 479.223 48
248.102 224.792 22
409.136 108.845 11
409.138 258.242 26
409.139 387.041 39
409.141 554.202 55
409.143 1265.348 126
409.145 3648.349 364
409.146 6843.259 684
409.148 10000.000 999
409.150 9218.553 921
409.152 5702.109 570
409.154 2447.377 244
409.155 524.345 52
410.145 131.406 13
410.146 310.385 31
410.148 879.623 88
410.150 1585.729 158
410.152 2229.249 223
410.153 1939.683 194
410.155 1172.647 117
410.157 460.016 46
411.150 146.939 15
411.152 268.500 27
411.153 386.148 39
411.155 353.021 35
411.157 219.739 22
426.171 118.622 12
426.173 222.048 22
426.175 324.069 32
426.177 298.728 30
426.179 184.973 18
428.123 107.230 11
431.126 203.558 20
431.128 435.914 44
431.130 686.847 69
431.131 730.381 73
431.133 486.226 49
431.135 244.431 24
432.132 135.538 14
432.134 163.182 16
432.136 119.577 12
454.204 159.005 16
454.206 233.482 23
454.208 216.369 22
454.210 134.270 13
655.233 133.408 13
655.237 201.256 20
655.240 193.092 19
655.244 123.190 12
839.261 151.808 15
839.266 299.927 30
839.271 445.800 45
839.277 412.981 41
839.282 261.680 26
839.287 122.839 12
840.270 139.794 14
840.276 195.291 20
840.281 166.570 17
//