MassBank Record: MPR03036

Mass Spectrum

Chemical Structure

ACCESSION: MPR03036
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0839
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-0839
COMMENT: NIB-0839(+)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: 100
PK$PEAK: m/z int. rel.int.
  119.039 0.370 1
  129.006 0.368 1
  141.063 0.185 1
  143.187 0.499 1
  145.143 2.976 1
  149.901 0.329 1
  159.094 0.679 1
  163.052 0.330 1
  172.898 0.275 1
  175.213 1.744 1
  176.016 0.186 1
  177.094 0.426 1
  185.107 0.561 1
  186.181 0.452 1
  186.967 10.531 1
  190.418 0.249 1
  191.113 0.431 1
  197.074 0.967 1
  199.191 0.628 1
  201.050 1.963 1
  203.167 0.838 1
  205.153 1.552 1
  209.127 0.547 1
  217.183 0.539 1
  223.198 0.237 1
  225.260 0.468 1
  227.083 1.459 1
  229.021 199.940 20
  229.899 5.742 1
  235.438 0.256 1
  237.018 0.584 1
  245.040 0.683 1
  247.066 10000.000 999
  248.936 2.587 1
  250.075 0.644 1
  256.332 0.942 1
  257.099 0.628 1
  260.071 0.311 1
  265.361 0.466 1
  269.084 0.452 1
  271.020 0.304 1
  272.206 0.480 1
  273.240 0.365 1
  275.012 0.710 1
  279.239 0.213 1
  282.160 0.265 1
  283.129 0.404 1
  289.164 9.862 1
  291.147 0.581 1
  293.104 0.465 1
  300.256 0.762 1
  303.210 0.364 1
  304.237 0.724 1
  307.168 0.437 1
  310.086 0.191 1
  313.191 1.644 1
  318.339 0.234 1
  319.852 0.601 1
  321.092 0.451 1
  322.210 1.130 1
  323.177 0.234 1
  324.392 0.356 1
  325.206 0.593 1
  327.182 1.245 1
  329.169 0.957 1
  331.278 0.824 1
  333.145 0.194 1
  334.753 0.987 1
  336.105 0.511 1
  341.162 0.832 1
  343.258 0.858 1
  345.251 0.702 1
  346.306 0.444 1
  347.222 0.207 1
  348.226 1.065 1
  349.387 0.607 1
  350.699 0.998 1
  353.503 0.708 1
  354.128 0.336 1
  355.099 1.287 1
  355.799 0.242 1
  360.164 0.414 1
  361.118 0.866 1
  362.248 1.163 1
  363.180 1.669 1
  364.826 4.691 1
  372.183 0.416 1
  373.268 2.368 1
  379.183 0.866 1
  380.243 0.540 1
  386.485 0.561 1
  387.631 0.872 1
  390.214 7.003 1
  391.215 21.957 2
  392.230 0.727 1
  394.438 2.318 1
  399.238 1.011 1
  400.372 2.122 1
  401.016 0.869 1
  408.219 1.239 1
//