MassBank Record: MPR03071

Mass Spectrum

Chemical Structure

ACCESSION: MPR03071
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; neg; NIB-0845
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-0845
COMMENT: NIB-0845(-)nodakeninMS2_407.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-H]-
MS$FOCUSED_ION: PRECURSOR_TYPE 407.13
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  131.088 23.433 2
  143.049 31.107 3
  149.064 37.615 4
  160.904 14.117 1
  179.044 83.260 8
  190.006 44.920 4
  207.183 8.305 1
  211.015 166.181 17
  212.104 32.751 3
  213.140 12.290 1
  220.651 16.440 2
  227.032 10000.000 999
  227.780 249.983 25
  229.041 353.566 35
  229.903 16.656 2
  240.009 31.193 3
  243.046 74.971 7
  245.053 6461.893 646
  245.920 90.458 9
  257.114 58.817 6
  273.433 46.015 5
  275.178 58.260 6
  287.105 336.370 34
  291.676 35.925 4
  299.080 89.156 9
  332.994 25.526 3
  338.223 108.882 11
  345.122 14.270 1
  347.192 103.538 10
  361.066 111.392 11
  362.136 9.489 1
  363.079 109.600 11
  364.169 60.945 6
  371.012 35.481 4
  387.083 23.854 2
  388.251 49.905 5
  389.263 63.268 6
  391.263 26.102 3
  392.146 37.510 4
//