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Hi,
this is for plotms 5.1. Also placeholder for potential merges from our development side.
For mass spectrometry experts it is extremely important to know the molecular formulas of
the observed fragments. Because QCxMS produces such information it should be
exported as table or independent file, but better should put into the JDX file.
Input res file is attached qceims.res.txt:
Here is an example output for JDX with accurate masses and formulas.
##TITLE=Theoretical in-silico spectrum (QCEIMS)
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##NPOINTS=96
##PEAK TABLE=(XY..XY) 1
29.0027 24.02 "C1O1H1"
29.0139 48.39 "H1N2"
43.0296 119.68 "C1N2H3"
44.0329 1.27 "C1N2H3(iso)"
44.0500 23.83 "C2N1H6"
148.0524 21.94 "C9O2H8"
149.0557 2.13 "C9O2H8(iso)"
151.0759 46.38 "C9O2H11"
152.0792 4.46 "C9O2H11(iso)"
165.0664 22.15 "C8N2O2H9"
165.0915 305.85 "C10O2H13"
166.0697 1.89 "C8N2O2H9"
166.0949 32.62 "C10O2H13"
167.0958 1.36 "C10O2H13(iso)"
167.0982 1.63 "C10O2H13(iso)"
194.1181 21.50 "C11N1O2H16"
195.1214 2.56 "C11N1O2H16(iso)"
208.1337 42.46 "C12N1O2H18"
209.1371 5.61 "C12N1O2H18(iso)"
209.1415 63.70 "C12N1O2H19"
210.1449 8.41 "C12N1O2H19(iso)"
218.1181 42.10 "C13N1O2H16"
219.1214 5.94 "C13N1O2H16(iso)"
236.1650 20.75 "C14N1O2H22"
237.1684 3.19 "C14N1O2H22(iso)"
260.1650 99.50 "C16N1O2H22"
261.1684 17.42 "C16N1O2H22(iso)"
262.1717 1.49 "C16N1O2H22(iso)"
289.1916 19.97 "C17N2O2H25"
290.1949 3.75 "C17N2O2H25(iso)"
291.2072 20.00 "C17N2O2H27"
292.2106 3.71 "C17N2O2H27(iso)"
303.2072 59.35 "C18N2O2H27"
304.2106 11.68 "C18N2O2H27(iso)"
304.2150 19.79 "C18N2O2H28"
305.2139 1.15 "C18N2O2H27"
305.2184 3.89 "C18N2O2H28"
318.2307 39.13 "C19N2O2H30"
319.2340 8.15 "C19N2O2H30(iso)"
393.2542 55.09 "C25N2O2H33"
394.2575 14.90 "C25N2O2H33(iso)"
395.2609 2.03 "C25N2O2H33(iso)"
411.2647 36.62 "C25N2O3H35"
411.2760 18.41 "C24N4O2H35"
412.2681 9.92 "C25N2O3H35"
412.2725 18.31 "C25N2O3H36"
412.2793 4.78 "C24N4O2H35"
413.2714 1.36 "C25N2O3H35"
413.2759 4.96 "C25N2O3H36"
423.2647 36.23 "C26N2O3H35"
424.2681 10.20 "C26N2O3H35(iso)"
424.2725 18.34 "C26N2O3H36"
425.2714 1.45 "C26N2O3H35"
425.2759 5.16 "C26N2O3H36"
425.2804 108.70 "C26N2O3H37"
426.2756 18.25 "C25N3O3H36"
426.2837 30.63 "C26N2O3H37"
427.2790 4.94 "C25N3O3H36"
427.2871 4.32 "C26N2O3H37"
427.2960 18.10 "C26N2O3H39"
428.2800 36.28 "C26N1O4H38"
428.2994 5.11 "C26N2O3H39"
429.2753 18.27 "C25N2O4H37"
429.2834 10.24 "C26N1O4H38"
430.2786 4.95 "C25N2O4H37"
430.2867 1.43 "C26N1O4H38"
439.2596 18.08 "C26N2O4H35"
440.2630 5.09 "C26N2O4H35(iso)"
440.2675 18.38 "C26N2O4H36"
441.2708 5.17 "C26N2O4H36(iso)"
441.2753 18.07 "C26N2O4H37"
442.2786 5.09 "C26N2O4H37(iso)"
451.2709 17.99 "C26N4O3H35"
452.2742 5.06 "C26N4O3H35(iso)"
453.2753 107.23 "C27N2O4H37"
454.2786 31.42 "C27N2O4H37(iso)"
454.2831 89.36 "C27N2O4H38"
455.2820 4.63 "C27N2O4H37"
455.2865 26.15 "C27N2O4H38"
455.2909 1000.00 "C27N2O4H39"
456.2880 7.15 "C27N2O4H39(iso)"
456.2898 3.82 "C27N2O4H38"
456.2943 293.65 "C27N2O4H39"
456.2952 1.70 "C27N2O4H39(iso)"
456.2972 4.55 "C27N2O4H39(iso)"
457.2913 2.05 "C27N2O4H39(iso)"
457.2952 7.89 "C27N2O4H39(iso)"
457.2976 42.92 "C27N2O4H39(iso)"
457.3006 1.53 "C27N2O4H39(iso)"
458.2985 2.52 "C27N2O4H39(iso)"
458.3010 3.62 "C27N2O4H39(iso)"
481.2814 17.73 "C27N4O4H37"
482.2848 5.20 "C27N4O4H37(iso)"
483.2971 35.48 "C27N4O4H39"
484.3004 10.42 "C27N4O4H39(iso)"
485.3038 1.52 "C27N4O4H39(iso)"
##END=
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