MassBank Record: MPR03039

Mass Spectrum

Chemical Structure

ACCESSION: MPR03039
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS2; pos; NIB-0842
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-0842
COMMENT: NIB-0842(+)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: 85
PK$PEAK: m/z int. rel.int.
  127.279 0.270 1
  145.046 1.792 1
  157.124 0.440 1
  158.999 1.365 1
  159.751 0.344 1
  165.140 0.278 1
  172.907 0.292 1
  175.017 3.218 1
  177.029 0.422 1
  184.870 0.272 1
  187.076 12.347 1
  188.082 1.224 1
  191.053 1.066 1
  193.753 0.517 1
  195.060 0.514 1
  199.964 1.082 1
  201.035 2.030 1
  202.919 0.533 1
  216.174 0.265 1
  227.267 2.939 1
  229.062 206.346 21
  230.107 0.806 1
  231.078 0.278 1
  233.077 0.394 1
  241.082 0.693 1
  244.032 0.810 1
  245.021 0.727 1
  247.050 10000.000 999
  247.656 503.442 50
  249.163 2.782 1
  250.240 0.741 1
  251.044 0.751 1
  252.236 1.008 1
  254.585 0.520 1
  258.928 1.066 1
  265.007 0.281 1
  273.113 0.676 1
  275.147 0.315 1
  276.184 0.264 1
  277.232 0.271 1
  280.971 0.713 1
  289.102 30.642 3
  299.048 0.871 1
  312.108 1.442 1
  313.193 5.986 1
  320.127 1.487 1
  322.271 0.832 1
  324.185 3.574 1
  325.101 1.373 1
  328.233 1.123 1
  333.199 0.647 1
  334.138 1.192 1
  335.159 1.063 1
  336.131 0.624 1
  337.281 1.512 1
  342.218 0.803 1
  343.090 1.522 1
  351.302 2.187 1
  354.759 3.956 1
  355.438 0.368 1
  359.227 0.429 1
  360.191 0.610 1
  361.340 0.264 1
  362.376 2.259 1
  363.249 3.134 1
  364.183 1.283 1
  365.329 1.655 1
  366.589 0.559 1
  367.458 2.074 1
  373.157 3.661 1
  376.145 1.448 1
  376.997 1.228 1
  379.275 0.671 1
  381.112 1.025 1
  385.008 2.225 1
  386.230 0.807 1
  390.231 2.481 1
  391.246 19.063 2
  392.432 0.423 1
  393.262 0.493 1
  394.306 2.430 1
  395.308 1.418 1
  397.750 3.563 1
  401.104 0.605 1
  409.220 0.762 1
//