MassBank Record: MPR03054

Mass Spectrum

Chemical Structure

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
//