MassBank Record: MPR03054
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nodakenin; LC-ESI-ITFT; MS2; neg; NIB-0837
Mass Spectrum
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Chemical Structure

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ACCESSION: MPR03054
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; neg; NIB-0837
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-0837
COMMENT: NIB-0837(-)nodakeninMS2_453.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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 230 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$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 [M+HCOO-]-
MS$FOCUSED_ION: PRECURSOR_TYPE 453.14
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
112.950 7.646 1
118.892 1.401 1
143.072 8.484 1
148.965 3.373 1
160.942 57.441 6
178.938 114.678 11
191.117 3.785 1
210.992 6.024 1
217.127 1.077 1
226.997 3114.572 311
227.881 24.360 2
229.045 116.749 12
230.092 0.864 1
245.056 254.878 25
245.844 8.386 1
251.064 1.676 1
256.061 3.115 1
257.065 27.429 3
276.979 1.216 1
287.052 107.667 11
289.153 10.746 1
293.574 1.481 1
317.099 42.673 4
324.020 2.316 1
347.177 45.406 5
349.027 0.983 1
353.056 0.824 1
364.167 3.733 1
371.170 2.582 1
385.032 2.295 1
389.230 9.725 1
391.254 1.971 1
395.002 4.858 1
397.628 5.789 1
405.593 40.696 4
407.102 10000.000 999
408.361 18.710 2
409.083 4.170 1
420.121 1.049 1
433.423 6.425 1
434.337 2.336 1
435.165 10.676 1
//