ZVON > References > CML 1.0 Reference
Intro / Search / ZVON

Example 12



Graphical representations
(Click on atom will lead you to the source)
cortisone - atoms as text
SVG version
cortisone - atoms as circles
SVG version
cortisone - atoms as 3D circles
SVG version
C C C C C C C C O C C C C C O O C C O C C C C C C O

Chimeral - spectra

 
Cortisone - MASS SPECTRUM
SVG version


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= " xmlns: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>
                    <