MassBank Record: MPR03034

Mass Spectrum

Chemical Structure

ACCESSION: MPR03034
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; 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.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: 64
PK$PEAK: m/z int. rel.int.
  127.035 0.468 1
  145.096 2.671 1
  158.951 1.889 1
  163.123 0.587 1
  165.150 0.206 1
  174.979 0.226 1
  186.210 0.595 1
  187.094 13.796 1
  188.181 0.993 1
  191.311 1.029 1
  201.109 2.848 1
  203.078 0.254 1
  220.084 0.522 1
  227.141 2.416 1
  229.062 195.503 20
  243.206 0.311 1
  244.249 0.655 1
  247.081 10000.000 999
  248.300 6.043 1
  249.737 0.610 1
  251.250 0.407 1
  254.182 0.498 1
  261.061 1.229 1
  264.051 0.877 1
  265.073 0.413 1
  271.270 0.297 1
  274.268 0.554 1
  275.216 1.321 1
  279.336 0.464 1
  285.168 0.233 1
  286.241 0.320 1
  289.155 13.018 1
  297.032 0.552 1
  305.330 0.475 1
  306.365 0.246 1
  309.047 0.389 1
  313.231 1.950 1
  318.996 0.983 1
  322.281 2.460 1
  323.139 1.024 1
  325.248 0.348 1
  331.273 0.237 1
  332.211 1.043 1
  337.192 0.557 1
  343.176 3.063 1
  345.258 1.104 1
  347.162 0.458 1
  349.264 0.304 1
  350.211 0.338 1
  351.270 0.639 1
  355.284 1.281 1
  359.288 1.244 1
  362.188 0.834 1
  363.235 2.228 1
  365.179 1.601 1
  373.228 1.556 1
  376.174 0.870 1
  381.238 1.688 1
  390.260 1.380 1
  391.120 10.772 1
  391.988 0.840 1
  395.201 1.050 1
  399.082 1.008 1
  400.716 0.230 1
//