MassBank Record: MPR03033

Mass Spectrum

Chemical Structure

ACCESSION: MPR03033
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0836
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-0836
COMMENT: NIB-0836(+)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: 45
PK$PEAK: m/z int. rel.int.
  115.163 0.469 1
  127.044 1.013 1
  145.029 2.377 1
  157.268 0.577 1
  159.022 0.335 1
  175.099 1.077 1
  185.128 0.237 1
  187.091 9.607 1
  188.141 0.222 1
  191.123 0.411 1
  201.272 1.400 1
  205.060 0.439 1
  213.099 0.653 1
  227.067 2.111 1
  229.059 201.381 20
  230.065 0.785 1
  241.111 0.509 1
  247.073 10000.000 999
  248.331 4.778 1
  248.991 1.246 1
  250.171 0.851 1
  251.886 1.799 1
  275.127 1.367 1
  289.123 12.238 1
  307.121 0.387 1
  313.115 1.661 1
  319.246 0.243 1
  323.381 0.471 1
  325.104 0.337 1
  328.679 0.547 1
  332.024 0.225 1
  343.319 0.424 1
  346.377 0.412 1
  355.347 0.323 1
  363.192 0.345 1
  364.195 0.545 1
  367.428 0.292 1
  373.138 1.314 1
  377.505 1.031 1
  381.111 0.858 1
  382.173 0.234 1
  391.219 6.098 1
  393.987 1.045 1
  408.269 0.355 1
  409.189 0.471 1
//