Example 12
Graphical representations
(Click on atom will lead you to the source)
Chimeral - spectra
Source code
<document>
<cml title="cortisone" id="cml_cortisone_karne">
<molecule title="cortisone" id="mol_cortisone_karne">
<formula>C21 H28 O5</formula>
<string title="CAS">53-06-5</string>
<float title="molecular weight">360.44</float>
<atomArray>
<atom id="cortisone_karne_a_1">
<float builtin="x2" units="A">5.1880</float>
<float builtin="y2" units="A">4.0906</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_2">
<float builtin="x2" units="A">5.1880</float>
<float builtin="y2" units="A">2.9931</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_3">
<float builtin="x2" units="A">5.1880</float>
<float builtin="y2" units="A">1.9954</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_4">
<float builtin="x2" units="A">6.1358</float>
<float builtin="y2" units="A">3.2924</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_5">
<float builtin="x2" units="A">4.3400</float>
<float builtin="y2" units="A">3.4919</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_6">
<float builtin="x2" units="A">4.3400</float>
<float builtin="y2" units="A">1.4965</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_7">
<float builtin="x2" units="A">6.1358</float>
<float builtin="y2" units="A">1.6961</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_8">
<float builtin="x2" units="A">6.9340</float>
<float builtin="y2" units="A">3.8910</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_9">
<float builtin="x2" units="A">6.1358</float>
<float builtin="y2" units="A">4.2402</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">O</string>
</atom>
<atom id="cortisone_karne_a_10">
<float builtin="x2" units="A">6.7345</float>
<float builtin="y2" units="A">2.4942</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_11">
<float builtin="x2" units="A">3.4421</float>
<float builtin="y2" units="A">2.9931</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_12">
<float builtin="x2" units="A">3.4421</float>
<float builtin="y2" units="A">1.9954</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_13">
<float builtin="x2" units="A">4.3400</float>
<float builtin="y2" units="A">0.4988</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_14">
<float builtin="x2" units="A">7.8818</float>
<float builtin="y2" units="A">3.4919</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_15">
<float builtin="x2" units="A">6.9340</float>
<float builtin="y2" units="A">4.8887</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">O</string>
</atom>
<atom id="cortisone_karne_a_16">
<float builtin="x2" units="A">2.5940</float>
<float builtin="y2" units="A">3.4919</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">O</string>
</atom>
<atom id="cortisone_karne_a_17">
<float builtin="x2" units="A">2.5940</float>
<float builtin="y2" units="A">1.4965</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_18">
<float builtin="x2" units="A">3.4421</float>
<float builtin="y2" units="A">0.0000</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_19">
<float builtin="x2" units="A">8.6800</float>
<float builtin="y2" units="A">4.0906</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">O</string>
</atom>
<atom id="cortisone_karne_a_20">
<float builtin="x2" units="A">2.5940</float>
<float builtin="y2" units="A">2.4942</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_21">
<float builtin="x2" units="A">2.5940</float>
<float builtin="y2" units="A">0.4988</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_22">
<float builtin="x2" units="A">1.7460</float>
<float builtin="y2" units="A">1.9954</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_23">
<float builtin="x2" units="A">1.7460</float>
<float builtin="y2" units="A">0.0000</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_24">
<float builtin="x2" units="A">0.8979</float>
<float builtin="y2" units="A">1.4965</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_25">
<float builtin="x2" units="A">0.8979</float>
<float builtin="y2" units="A">0.4988</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">C</string>
</atom>
<atom id="cortisone_karne_a_26">
<float builtin="x2" units="A">0.0000</float>
<float builtin="y2" units="A">0.0000</float>
<float builtin="z3" units="A">0.0000</float>
<string builtin="elementType">O</string>
</atom>
</atomArray>
<bondArray>
<bond id="cortisone_karne_b_1">
<string builtin="atomRef">cortisone_karne_a_1</string>
<string builtin="atomRef">cortisone_karne_a_2</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_2">
<string builtin="atomRef">cortisone_karne_a_2</string>
<string builtin="atomRef">cortisone_karne_a_3</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_3">
<string builtin="atomRef">cortisone_karne_a_2</string>
<string builtin="atomRef">cortisone_karne_a_4</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_4">
<string builtin="atomRef">cortisone_karne_a_5</string>
<string builtin="atomRef">cortisone_karne_a_2</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_5">
<string builtin="atomRef">cortisone_karne_a_3</string>
<string builtin="atomRef">cortisone_karne_a_6</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_6">
<string builtin="atomRef">cortisone_karne_a_7</string>
<string builtin="atomRef">cortisone_karne_a_3</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_7">
<string builtin="atomRef">cortisone_karne_a_8</string>
<string builtin="atomRef">cortisone_karne_a_4</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_8">
<string builtin="atomRef">cortisone_karne_a_9</string>
<string builtin="atomRef">cortisone_karne_a_4</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_9">
<string builtin="atomRef">cortisone_karne_a_4</string>
<string builtin="atomRef">cortisone_karne_a_10</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_10">
<string builtin="atomRef">cortisone_karne_a_10</string>
<string builtin="atomRef">cortisone_karne_a_7</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_11">
<string builtin="atomRef">cortisone_karne_a_11</string>
<string builtin="atomRef">cortisone_karne_a_5</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_12">
<string builtin="atomRef">cortisone_karne_a_12</string>
<string builtin="atomRef">cortisone_karne_a_6</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_13">
<string builtin="atomRef">cortisone_karne_a_12</string>
<string builtin="atomRef">cortisone_karne_a_11</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_14">
<string builtin="atomRef">cortisone_karne_a_6</string>
<string builtin="atomRef">cortisone_karne_a_13</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_15">
<string builtin="atomRef">cortisone_karne_a_8</string>
<string builtin="atomRef">cortisone_karne_a_14</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_16">
<string builtin="atomRef">cortisone_karne_a_15</string>
<string builtin="atomRef">cortisone_karne_a_8</string>
<string builtin="order" convention="MDL">2</string>
</bond>
<bond id="cortisone_karne_b_17">
<string builtin="atomRef">cortisone_karne_a_16</string>
<string builtin="atomRef">cortisone_karne_a_11</string>
<string builtin="order" convention="MDL">2</string>
</bond>
<bond id="cortisone_karne_b_18">
<string builtin="atomRef">cortisone_karne_a_17</string>
<string builtin="atomRef">cortisone_karne_a_12</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_19">
<string builtin="atomRef">cortisone_karne_a_13</string>
<string builtin="atomRef">cortisone_karne_a_18</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_20">
<string builtin="atomRef">cortisone_karne_a_19</string>
<string builtin="atomRef">cortisone_karne_a_14</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_21">
<string builtin="atomRef">cortisone_karne_a_20</string>
<string builtin="atomRef">cortisone_karne_a_17</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_22">
<string builtin="atomRef">cortisone_karne_a_17</string>
<string builtin="atomRef">cortisone_karne_a_21</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_23">
<string builtin="atomRef">cortisone_karne_a_18</string>
<string builtin="atomRef">cortisone_karne_a_21</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_24">
<string builtin="atomRef">cortisone_karne_a_22</string>
<string builtin="atomRef">cortisone_karne_a_17</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_25">
<string builtin="atomRef">cortisone_karne_a_21</string>
<string builtin="atomRef">cortisone_karne_a_23</string>
<string builtin="order" convention="MDL">2</string>
</bond>
<bond id="cortisone_karne_b_26">
<string builtin="atomRef">cortisone_karne_a_24</string>
<string builtin="atomRef">cortisone_karne_a_22</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_27">
<string builtin="atomRef">cortisone_karne_a_23</string>
<string builtin="atomRef">cortisone_karne_a_25</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_28">
<string builtin="atomRef">cortisone_karne_a_25</string>
<string builtin="atomRef">cortisone_karne_a_24</string>
<string builtin="order" convention="MDL">1</string>
</bond>
<bond id="cortisone_karne_b_29">
<string builtin="atomRef">cortisone_karne_a_25</string>
<string builtin="atomRef">cortisone_karne_a_26</string>
<string builtin="order" convention="MDL">2</string>
</bond>
</bondArray>
</molecule>
<chimeral:spectrum title="Cortisone" id="spect_cortisone_ms_1" convention="JCAMP-DX= " Surfns:chimeral="http://www.ch.ic.ac.uk/chimeral/" >
<string title="datatype">MASS SPECTRUM</string>
<string title="EPA">237380</string>
<string title="origin">Japan AIST/NIMC Database- Spectrum MS-IW-4878</string>
<string title="owner">NIST Mass Spectrometry Data Center</string>
<string title="xunits">M/Z</string>
<string title="yunits">RELATIVE ABUNDANCE</string>
<float title="firstx" convention="M/Z">14</float>
<float title="lastx" convention="M/Z">362</float>
<float title="xfactor">1</float>
<float title="firsty" convention="RELATIVE ABUNDANCE">30</float>
<float title="miny" convention="RELATIVE ABUNDANCE">10</float>
<float title="maxy" convention="RELATIVE ABUNDANCE">9999</float>
<float title="yfactor">1</float>
<float title="npoints">303</float>
<list title="peak table" convention="(XY..XY)">
<coordinate2 id="cortisone_ms_c_1">14, 30</coordinate2>
<coordinate2 id="cortisone_ms_c_2">15, 40</coordinate2>
<coordinate2 id="cortisone_ms_c_3">17, 139</coordinate2>
<coordinate2 id="cortisone_ms_c_4">18, 669</coordinate2>
<coordinate2 id="cortisone_ms_c_5">26, 20</coordinate2>
<coordinate2 id="cortisone_ms_c_6">27, 379</coordinate2>
<coordinate2 id="cortisone_ms_c_7">28, 389</coordinate2>
<coordinate2 id="cortisone_ms_c_8">29, 929</coordinate2>
<coordinate2 id="cortisone_ms_c_9">30, 629</coordinate2>
<coordinate2 id="cortisone_ms_c_10">31, 619</coordinate2>
<coordinate2 id="cortisone_ms_c_11">32, 199</coordinate2>
<coordinate2 id="cortisone_ms_c_12">38, 10</coordinate2>
<coordinate2 id="cortisone_ms_c_13">39, 629</coordinate2>
<coordinate2 id="cortisone_ms_c_14">40, 159</coordinate2>
<coordinate2 id="cortisone_ms_c_15">41, 1689</coordinate2>
<coordinate2 id="cortisone_ms_c_16">42, 249</coordinate2>
<coordinate2 id="cortisone_ms_c_17">43, 1219</coordinate2>
<coordinate2 id="cortisone_ms_c_18">44, 70</coordinate2>
<coordinate2 id="cortisone_ms_c_19">45, 70</coordinate2>
<coordinate2 id="cortisone_ms_c_20">50, 30</coordinate2>
<coordinate2 id="cortisone_ms_c_21">51, 209</coordinate2>
<coordinate2 id="cortisone_ms_c_22">52, 129</coordinate2>
<coordinate2 id="cortisone_ms_c_23">53, 819</coordinate2>
<coordinate2 id="cortisone_ms_c_24">54, 119</coordinate2>
<coordinate2 id="cortisone_ms_c_25">55, 1759</coordinate2>
<coordinate2 id="cortisone_ms_c_26">56, 119</coordinate2>
<coordinate2 id="cortisone_ms_c_27">57, 209</coordinate2>
<coordinate2 id="cortisone_ms_c_28">58, 70</coordinate2>
<coordinate2 id="cortisone_ms_c_29">59, 30</coordinate2>
<coordinate2 id="cortisone_ms_c_30">60, 289</coordinate2>
<coordinate2 id="cortisone_ms_c_31">61, 10</coordinate2>
<coordinate2 id="cortisone_ms_c_32">62, 10</coordinate2>
<coordinate2 id="cortisone_ms_c_33">63, 90</coordinate2>
<coordinate2 id="cortisone_ms_c_34">64, 70</coordinate2>
<coordinate2 id="cortisone_ms_c_35">65, 569</coordinate2>
<coordinate2 id="cortisone_ms_c_36">66, 239</coordinate2>
<coordinate2 id="cortisone_ms_c_37">67, 1049</coordinate2>
<coordinate2 id="cortisone_ms_c_38">68, 339</coordinate2>
<coordinate2 id="cortisone_ms_c_39">69, 659</coordinate2>
<coordinate2 id="cortisone_ms_c_40">70, 60</coordinate2>
<coordinate2 id="cortisone_ms_c_41">71, 199</coordinate2>
<coordinate2 id="cortisone_ms_c_42">72, 50</coordinate2>
<coordinate2 id="cortisone_ms_c_43">73, 70</coordinate2>
<coordinate2 id="cortisone_ms_c_44">74, 20</coordinate2>
<coordinate2 id="cortisone_ms_c_45">75, 30</coordinate2>
<coordinate2 id="cortisone_ms_c_46">76, 40</coordinate2>
<coordinate2 id="cortisone_ms_c_47">77, 1389</coordinate2>
<coordinate2 id="cortisone_ms_c_48">78, 379</coordinate2>
<coordinate2 id="cortisone_ms_c_49">79, 1649</coordinate2>
<coordinate2 id="cortisone_ms_c_50">80, 339</coordinate2>
<coordinate2 id="cortisone_ms_c_51">81, 989</coordinate2>
<coordinate2 id="cortisone_ms_c_52">82, 249</coordinate2>
<coordinate2 id="cortisone_ms_c_53">83, 329</coordinate2>
<coordinate2 id="cortisone_ms_c_54">84, 70</coordinate2>
<coordinate2 id="cortisone_ms_c_55">85, 119</coordinate2>
<coordinate2 id="cortisone_ms_c_56">86, 99</coordinate2>
<coordinate2 id="cortisone_ms_c_57">87, 70</coordinate2>
<coordinate2 id="cortisone_ms_c_58">88, 20</coordinate2>
<coordinate2 id="cortisone_ms_c_59">89, 90</coordinate2>
<coordinate2 id="cortisone_ms_c_60">90, 50</coordinate2>
<coordinate2 id="cortisone_ms_c_61">91, 2409</coordinate2>
<coordinate2 id="cortisone_ms_c_62">92, 429</coordinate2>
<coordinate2 id="cortisone_ms_c_63">93, 1139</coordinate2>
<coordinate2 id="cortisone_ms_c_64">94, 349</coordinate2>
<coordinate2 id="cortisone_ms_c_65">95, 1109</coordinate2>
<coordinate2 id="cortisone_ms_c_66">96, 419</coordinate2>
<coordinate2 id="cortisone_ms_c_67">97, 729</coordinate2>
<coordinate2 id="cortisone_ms_c_68">98, 99</coordinate2>
<coordinate2 id="cortisone_ms_c_69">99, 229</coordinate2>
<coordinate2 id="cortisone_ms_c_70">100, 70</coordinate2>
<coordinate2 id="cortisone_ms_c_71">101, 80</coordinate2>
<coordinate2 id="cortisone_ms_c_72">102, 60</coordinate2>
<coordinate2 id="cortisone_ms_c_73">103, 319</coordinate2>
<coordinate2 id="cortisone_ms_c_74">104, 179</coordinate2>
<coordinate2 id="cortisone_ms_c_75">105, 1679</coordinate2>
<coordinate2 id="cortisone_ms_c_76">106, 449</coordinate2>
<coordinate2 id="cortisone_ms_c_77">107, 1699</coordinate2>
<coordinate2 id="cortisone_ms_c_78">108, 589</coordinate2>
<coordinate2 id="cortisone_ms_c_79">109, 899</coordinate2>
<coordinate2 id="cortisone_ms_c_80">110, 379</coordinate2>
<coordinate2 id="cortisone_ms_c_81">111, 279</coordinate2>
<coordinate2 id="cortisone_ms_c_82">112, 50</coordinate2>
<coordinate2 id="cortisone_ms_c_83">113, 70</coordinate2>
<coordinate2 id="cortisone_ms_c_84">114, 60</coordinate2>
<coordinate2 id="cortisone_ms_c_85">115, 509</coordinate2>
<coordinate2 id="cortisone_ms_c_86">116, 229</coordinate2>
<coordinate2 id="cortisone_ms_c_87">117, 669</coordinate2>
<coordinate2 id="cortisone_ms_c_88">118, 229</coordinate2>
<coordinate2 id="cortisone_ms_c_89">119, 1069</coordinate2>
<coordinate2 id="cortisone_ms_c_90">120, 569</coordinate2>
<coordinate2 id="cortisone_ms_c_91">121, 3729</coordinate2>
<coordinate2 id="cortisone_ms_c_92">122, 9999</coordinate2>
<coordinate2 id="cortisone_ms_c_93">123, 2689</coordinate2>
<coordinate2 id="cortisone_ms_c_94">124, 559</coordinate2>
<coordinate2 id="cortisone_ms_c_95">125, 279</coordinate2>
<coordinate2 id="cortisone_ms_c_96">126, 80</coordinate2>
<coordinate2 id="cortisone_ms_c_97">127, 149</coordinate2>
<coordinate2 id="cortisone_ms_c_98">128, 369</coordinate2>
<coordinate2 id="cortisone_ms_c_99">129, 469</coordinate2>
<coordinate2 id="cortisone_ms_c_100">130, 209</coordinate2>
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</document>_____________________________________________
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