MassBank Record: MPR03003

Mass Spectrum

Chemical Structure

ACCESSION: MPR03003
RECORD_TITLE: isoimperatorin; 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(+)isoimperatorinMS2.jdx
COMMENT: KYOUKATSU
CH$NAME: isoimperatorin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C16H14O4
CH$EXACT_MASS: 270.08921
CH$SMILES: CC(C)=CCOc(c21)c(C=3)c(OC(=O)C3)cc(occ2)1
CH$IUPAC: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
CH$LINK: CAS 482-45-1
CH$LINK: KEGG C16976
CH$LINK: NIKKAJI J13.192J
AC$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 271.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  85.368 0.403 1
  88.136 1.700 1
  91.163 0.402 1
  93.142 0.520 1
  95.153 1.094 1
  97.198 0.732 1
  98.114 0.418 1
  99.110 0.523 1
  102.213 0.519 1
  105.202 0.604 1
  109.160 1.183 1
  111.105 0.346 1
  117.101 0.547 1
  119.103 0.547 1
  121.058 0.828 1
  124.166 0.558 1
  127.120 0.573 1
  130.233 0.475 1
  131.034 0.707 1
  133.103 0.994 1
  134.981 2.601 1
  136.907 1.127 1
  139.128 0.618 1
  145.085 1.201 1
  147.111 2.572 1
  149.138 1.699 1
  151.122 0.447 1
  154.983 0.965 1
  156.129 0.402 1
  157.179 1.862 1
  158.086 1.564 1
  159.166 1.863 1
  160.420 0.365 1
  161.125 0.693 1
  162.926 1.413 1
  163.558 0.564 1
  165.185 0.622 1
  166.829 0.836 1
  168.335 0.837 1
  169.131 1.984 1
  170.229 0.450 1
  171.146 0.978 1
  173.057 2.159 1
  175.127 1.124 1
  179.062 0.492 1
  183.200 1.512 1
  185.000 0.977 1
  187.140 3.808 1
  191.044 3.605 1
  197.147 3.122 1
  198.343 0.598 1
  199.114 2.014 1
  201.171 7.876 1
  202.980 10000.000 999
  203.993 9.534 1
  205.225 1.501 1
  207.048 0.726 1
  209.048 0.593 1
  210.240 5.253 1
  211.183 3.884 1
  212.126 1.041 1
  213.092 2.720 1
  214.111 1.636 1
  214.981 58.708 6
  215.871 2.112 1
  217.222 2.746 1
  224.426 1.466 1
  225.077 4.883 1
  226.060 0.645 1
  227.146 1.950 1
  228.978 22.244 2
  229.882 5.702 1
  230.547 0.404 1
  233.041 1.313 1
  235.154 7.322 1
  236.269 0.431 1
  237.043 0.349 1
  238.458 1.969 1
  239.190 1.258 1
  240.169 1.276 1
  241.157 1.301 1
  243.030 10.042 1
  244.083 0.406 1
  248.335 1.121 1
  250.202 57.185 6
  251.056 2.713 1
  252.201 10.497 1
  253.180 28.974 3
  254.121 9.172 1
  254.992 2.948 1
  256.041 1.111 1
  256.690 0.415 1
  259.186 2.999 1
  260.076 0.753 1
  261.968 1.292 1
  268.352 0.485 1
  269.608 1.011 1
  270.289 13.639 1
  271.310 4.002 1
  272.285 0.516 1
//