MassBank Record: MPR03039
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nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0842
Mass Spectrum
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Chemical Structure

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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
//