Mercurial > repos > fgiacomoni > bank_inhouse

comparison test-data/outJson_test3.tabular @ 1:52798007c6b2 draft default tip

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Master branch Updating - - Fxx
author fgiacomoni
date Thu, 24 Jan 2019 10:02:05 -0500
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0:be582bcd6585 1:52798007c6b2
1 $VAR1 = [
2 [],
3 [],
4 [],
5 [],
6 [],
7 [],
8 [],
9 [
10 [
11 '36',
12 '974',
13 ' L-2-Aminobutyric acid (L-?-Aminobutyric acid) [M+H-CH2O2]+',
14 '',
15 'C3 H8 N',
16 '58.06513',
17 '20.4',
18 '1.25',
19 '58.06501',
20 '-2.067'
21 ],
22 [
23 '37',
24 '671',
25 '2-Aminoisobutyric acid (2-Methylalanine) [M+H-CH2O2]+',
26 '',
27 'C3 H8 N',
28 '58.06513',
29 '8.94',
30 '1.27',
31 '58.06539',
32 '4.478'
33 ]
34 ],
35 [],
36 [],
37 [],
38 [],
39 [],
40 [],
41 [],
42 [],
43 [],
44 [],
45 [],
46 [],
47 [],
48 [],
49 [],
50 [
51 [
52 '4',
53 '30',
54 'Valine [M+H-CH2O2]+',
55 '',
56 'C4 H10 N',
57 '72.0807759',
58 '10.88',
59 '1.33',
60 '72.08085',
61 '1.028'
62 ],
63 [
64 '3',
65 '82',
66 'Putrescine frag [M+H-NH3]+',
67 '',
68 'C4 H10 N',
69 '72.08078',
70 '7.02',
71 '1',
72 '72.08067',
73 '-1.526'
74 ]
75 ],
76 [],
77 [],
78 [],
79 [],
80 [],
81 [],
82 [],
83 [
84 [
85 '7',
86 '19',
87 'Glycine',
88 'C2H5O2N',
89 'C2H6O2N',
90 '76.03931',
91 '',
92 '1.12',
93 '76.03942',
94 '1.447'
95 ],
96 [
97 '22',
98 '308',
99 'N-Acetylglycine ',
100 '',
101 'C2 H6 O2 N',
102 '76.03931',
103 '73.12',
104 '1.53',
105 '76.03937',
106 '0.789'
107 ]
108 ],
109 [],
110 [],
111 [],
112 [],
113 [],
114 [],
115 [],
116 [],
117 [],
118 [
119 [
120 '48',
121 '728',
122 'N6-Acetyl-L-lysine M+H-C3H7O3N]+',
123 '',
124 'C5 H10 N',
125 '84.0807759',
126 '15.87',
127 '1.33',
128 '84.08085',
129 '0.881'
130 ]
131 ],
132 [
133 $VAR1->[41][0]
134 ],
135 [],
136 [
137 [
138 '2',
139 '25',
140 'Isoleucine frag [M+H-CH2O2]+',
141 '',
142 'C5 H12 N',
143 '86.096426',
144 '31.61',
145 '1.97',
146 '86.0965',
147 '0.86'
148 ],
149 [
150 '2',
151 '25',
152 'Isoleucine frag [M+H-CH2O2]+',
153 '',
154 'C5 H12 N',
155 '86.096426',
156 '30.89',
157 '3.27',
158 '86.0965',
159 '0.86'
160 ],
161 [
162 '4',
163 '34',
164 'Leucine [M+H-CH2O2]+',
165 '',
166 'C5 H12 N',
167 '86.096426',
168 '22.6',
169 '3.59',
170 '86.09645',
171 '0.279'
172 ],
173 [
174 '6',
175 '78',
176 'Cadaverin frag [M+H-NH3]+',
177 '',
178 'C5 H12 N',
179 '86.096426',
180 '100',
181 '1.03',
182 '86.09647',
183 '0.511'
184 ],
185 [
186 '41',
187 '1003',
188 'L-Norleucine [M+H-CH2O2]+',
189 '',
190 'C5 H12 N',
191 '86.09643',
192 '35.28',
193 '3.57',
194 '86.09653',
195 '1.161'
196 ]
197 ],
198 [
199 $VAR1->[44][0],
200 $VAR1->[44][1],
201 $VAR1->[44][2],
202 $VAR1->[44][3],
203 $VAR1->[44][4]
204 ],
205 [
206 $VAR1->[44][0],
207 $VAR1->[44][3]
208 ],
209 [],
210 [],
211 [],
212 [],
213 [],
214 [
215 [
216 '32',
217 '1033',
218 '3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C3 H5 O3 N]+',
219 '',
220 'C7 H7',
221 '91.05423',
222 '36.18',
223 '9.37',
224 '91.05429',
225 '0.659'
226 ]
227 ],
228 [],
229 [],
230 [],
231 [],
232 [],
233 [],
234 [],
235 [],
236 [],
237 [
238 [
239 '2',
240 '88',
241 '?-aminobutyric acid ',
242 'C4H9NO2',
243 'C4 H10 O2 N',
244 '104.07061',
245 '100',
246 '1.16',
247 '104.07067',
248 '0.577'
249 ],
250 [
251 '32',
252 '487',
253 'DL-3-Aminoisobutyric acid',
254 'C4H9NO2',
255 'C4H10NO2',
256 '104.07061',
257 '100',
258 '1.24',
259 '104.07046',
260 '-1.441'
261 ],
262 [
263 '34',
264 '727',
265 'N,N-Dimethylglycine',
266 'C4H9NO2',
267 'C4H10NO2',
268 '104.07061',
269 '',
270 '1.26',
271 '104.07074',
272 '1.249'
273 ],
274 [
275 '36',
276 '974',
277 ' L-2-Aminobutyric acid (L-?-Aminobutyric acid)',
278 'C4H9NO2',
279 'C4H10NO2',
280 '104.07061',
281 '100',
282 '1.25',
283 '104.07075',
284 '1.345'
285 ],
286 [
287 '37',
288 '671',
289 '2-Aminoisobutyric acid (2-Methylalanine) ',
290 'C4H9NO2',
291 'C4H10NO2',
292 '104.07061',
293 '100',
294 '1.27',
295 '104.07071',
296 '0.961'
297 ]
298 ],
299 [],
300 [],
301 [],
302 [],
303 [],
304 [
305 [
306 '56',
307 '596',
308 'p-Benzoquinone',
309 'C6H4O2',
310 'C6H5O2',
311 '109.02841',
312 '',
313 '1.3',
314 '109.0286',
315 '1.743'
316 ]
317 ],
318 [],
319 [],
320 [],
321 [],
322 [],
323 [
324 [
325 '36',
326 '997',
327 'Creatinine',
328 'C4H7N3O',
329 'C4H8N3O',
330 '114.06619',
331 '',
332 '1.2',
333 '114.06601',
334 '-1.578'
335 ]
336 ],
337 [],
338 [],
339 [],
340 [
341 [
342 '13',
343 '136',
344 '5-Hydroxylysine [M+H-CH5ON]+',
345 '',
346 'C5 H10 O2 N',
347 '116.070605',
348 '41.29',
349 '1.06',
350 '116.07072',
351 '0.991'
352 ],
353 [
354 '7',
355 '21',
356 'Proline',
357 'C5H9NO2',
358 'C5H10NO2',
359 '116.07061',
360 '',
361 '1.29',
362 '116.07059',
363 '-0.172'
364 ]
365 ],
366 [],
367 [],
368 [],
369 [
370 [
371 '6',
372 '31',
373 'Threonine',
374 'C4H9NO3',
375 'C4H10NO3',
376 '120.06552',
377 '100',
378 '1.19',
379 '120.06566',
380 '1.166'
381 ],
382 [
383 '9',
384 '20',
385 'L-Homoserine',
386 'C4H9NO3',
387 'C4H10NO3',
388 '120.06552',
389 '100',
390 '1.15',
391 '120.06561',
392 '0.75'
393 ],
394 [
395 '42',
396 '471',
397 'D-allo-Threonine',
398 'C4H9NO3',
399 'C4H10NO3',
400 '120.06552',
401 '100',
402 '1.2',
403 '120.06563',
404 '0.916'
405 ]
406 ],
407 [
408 [
409 '8',
410 '27',
411 'Phenylalanine [M+H-CH2O2]+',
412 '',
413 'C8 H10 N',
414 '120.080776',
415 '100',
416 '6.48',
417 '120.08076',
418 '-0.133'
419 ]
420 ],
421 [],
422 [],
423 [],
424 [],
425 [],
426 [],
427 [],
428 [],
429 [],
430 [],
431 [
432 [
433 '49',
434 '1107',
435 'N-acetyl-DL-tryptophan [M+H-C4H7O3N]+',
436 '',
437 'C9 H8 N',
438 '130.065126',
439 '21.36',
440 '9.48',
441 '130.0652',
442 '0.569'
443 ]
444 ],
445 [
446 [
447 '25',
448 '694',
449 'Creatine',
450 'C4H9N3O2',
451 'C4H10N3O2',
452 '132.07676',
453 '',
454 '1.29',
455 '132.07661',
456 '-1.136'
457 ],
458 [
459 '32',
460 '665',
461 '(-)-Nicotine [M+H-CH5N]+',
462 '',
463 'C9 H10 N',
464 '132.08078',
465 '33.12',
466 '1.31',
467 '132.08061',
468 '-1.287'
469 ],
470 [
471 '36',
472 '910',
473 '(+-)-Nicotine [M+H-CH5N]+',
474 '',
475 'C9 H10 N',
476 '132.08078',
477 '32.03',
478 '1.32',
479 '132.0807',
480 '-0.606'
481 ]
482 ],
483 [
484 [
485 '33',
486 '993',
487 '6-Aminocaproic acid',
488 'C6H13NO2',
489 'C6H14NO2',
490 '132.10191',
491 '',
492 '1.38',
493 '132.10187',
494 '-0.303'
495 ],
496 [
497 '41',
498 '1003',
499 'L-Norleucine',
500 'C6H12NO2',
501 'C6H13NO2',
502 '132.10191',
503 '100',
504 '3.57',
505 '132.10199',
506 '0.606'
507 ],
508 [
509 '65',
510 '817',
511 'Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+',
512 '',
513 'C6 H14 O2 N',
514 '132.10191',
515 '24.75',
516 '1.17',
517 '132.10194',
518 '0.227'
519 ],
520 [
521 '2',
522 '25',
523 'Isoleucine',
524 'C6H13NO2',
525 'C6 H14 O2 N',
526 '132.10192',
527 '100',
528 '1.97',
529 '132.10193',
530 '0.076'
531 ],
532 [
533 '2',
534 '25',
535 'Isoleucine',
536 'C6H13NO2',
537 'C6 H14 O2 N',
538 '132.10192',
539 '100',
540 '3.27',
541 '132.10193',
542 '0.076'
543 ],
544 [
545 '4',
546 '34',
547 'Leucine',
548 'C6H13NO2',
549 'C6H14NO2',
550 '132.10192',
551 '100',
552 '3.59',
553 '132.10201',
554 '0.681'
555 ]
556 ],
557 [
558 $VAR1->[96][0],
559 $VAR1->[96][1],
560 $VAR1->[96][2],
561 $VAR1->[96][3],
562 $VAR1->[96][4],
563 $VAR1->[96][5]
564 ],
565 [
566 $VAR1->[96][0],
567 $VAR1->[96][2],
568 $VAR1->[96][3]
569 ],
570 [],
571 [
572 [
573 '13',
574 '136',
575 '5-Hydroxylysine [M+H-CH2O]+',
576 '',
577 'C5 H13 O2 N2',
578 '133.09714',
579 '100',
580 '1.06',
581 '133.09714',
582 '0'
583 ],
584 [
585 '13',
586 '163',
587 'Ornithine',
588 'C5H12N2O2',
589 'C5H13N2O2',
590 '133.097158',
591 '',
592 '1.06',
593 '133.09714',
594 '-0.135'
595 ]
596 ],
597 [],
598 [],
599 [
600 [
601 '47',
602 '1148',
603 '5-Hydroxyindole',
604 'C8H7NO',
605 'C8H8NO',
606 '134.06004',
607 '',
608 '8.66',
609 '134.06',
610 '-0.298'
611 ],
612 [
613 '21',
614 '297',
615 '4-Hydroxyindole',
616 'C8H7NO',
617 'C8H8NO',
618 '134.06008',
619 '',
620 '8.62',
621 '134.06001',
622 '-0.522'
623 ]
624 ],
625 [],
626 [],
627 [],
628 [
629 [
630 '7',
631 '36',
632 'Tyrosine [M+H-CH2O2]+',
633 '',
634 'C8 H10 O N',
635 '136.075691',
636 '18.19',
637 '2.25',
638 '136.07578',
639 '0.654'
640 ]
641 ],
642 [
643 [
644 '6',
645 '54',
646 'Inosine frag [M+H-C5H8O4]+',
647 '',
648 'C5 H5 O N4',
649 '137.045787',
650 '100',
651 '6.18',
652 '137.04576',
653 '-0.197'
654 ]
655 ],
656 [],
657 [
658 [
659 '28',
660 '748',
661 'Trigonelline',
662 'C7H7NO2',
663 'C7H8NO2',
664 '138.05496',
665 '',
666 '1.31',
667 '138.0548',
668 '-1.159'
669 ],
670 [
671 '36',
672 '988',
673 '2-Pyridylacetic acid',
674 'C7H7NO2',
675 'C7H8NO2',
676 '138.05496',
677 '',
678 '1.32',
679 '138.05482',
680 '-1.014'
681 ],
682 [
683 '38',
684 '1009',
685 '4-Pyridylacetic acid',
686 'C7H7NO2',
687 'C7H8NO2',
688 '138.05496',
689 '100',
690 '1.3',
691 '138.05482',
692 '-1.014'
693 ],
694 [
695 '39',
696 '1012',
697 '3-Pyridylacetic acid',
698 'C7H7NO2',
699 'C7H8NO2',
700 '138.05496',
701 '',
702 '1.36',
703 '138.05495',
704 '-0.072'
705 ],
706 [
707 '40',
708 '979',
709 '3,5-Dihydroxy-phenylglycine [M+H-CH2O2]+',
710 '',
711 'C7 H8 O2 N',
712 '138.055',
713 '8.3',
714 '1.24',
715 '138.05499',
716 '-0.072'
717 ]
718 ],
719 [],
720 [],
721 [],
722 [
723 [
724 '40',
725 '1011',
726 '1-Aminocyclohexanecarboxylic acid',
727 'C7H13NO2',
728 'C7H14NO2',
729 '144.1019',
730 '100',
731 '3.01',
732 '144.10201',
733 '0.763'
734 ],
735 [
736 '47',
737 '1110',
738 'Stachydrine',
739 'C7H13NO2',
740 'C7H14NO2',
741 '144.10191',
742 '',
743 '1.34',
744 '144.10171',
745 '-1.388'
746 ]
747 ],
748 [
749 [
750 '4',
751 '113',
752 'Alpha-D-Aminoadipic acid [M+H-NH3]+',
753 '',
754 'C6 H9 O4',
755 '145.049535',
756 '19.36',
757 '1.28',
758 '145.04964',
759 '0.724'
760 ]
761 ],
762 [
763 [
764 '4',
765 '50',
766 'L-Kynurenine[M+H-CH5NO2]+',
767 '',
768 'C9 H8 O N',
769 '146.06004',
770 '27.37',
771 '6.21',
772 '146.06007',
773 '0.205'
774 ],
775 [
776 '17',
777 '239',
778 '5-Hydroxyindoleacetic acid [M+H-NH3]+',
779 '',
780 'C9 H8 O N',
781 '146.06004',
782 '100',
783 '8.2',
784 '146.06006',
785 '0.137'
786 ],
787 [
788 '57',
789 '615',
790 'Quinaldic acid [M+HCO]+',
791 '',
792 'C9 H8 O N',
793 '146.06004',
794 '64.6',
795 '7.87',
796 '146.06007',
797 '0.205'
798 ],
799 [
800 '22',
801 '318',
802 'N-Acetyl-D-penicillamine [M+H-CH2O2]+',
803 '',
804 'C6 H12 O N S',
805 '146.06341',
806 '',
807 '8.17',
808 '146.06348',
809 '0.479'
810 ]
811 ],
812 [],
813 [],
814 [],
815 [
816 [
817 '5',
818 '23',
819 'Lysine',
820 'C6H14N2O2',
821 'C6H15N2O2',
822 '147.11281',
823 '30.6',
824 '1.07',
825 '147.11275',
826 '-0.408'
827 ]
828 ],
829 [
830 [
831 '3',
832 '128',
833 'D-Glutamate ',
834 'C5H9NO4',
835 'C5H10NO4',
836 '148.06044',
837 '100',
838 '1.19',
839 '148.06051',
840 '0.473'
841 ],
842 [
843 '37',
844 '955',
845 'N-Acetyl-DL-serine',
846 'C5H9NO4',
847 'C5H10NO4',
848 '148.06044',
849 '100',
850 '1.42',
851 '148.06045',
852 '0.068'
853 ],
854 [
855 '15',
856 '222',
857 'L-Glutamic acid',
858 'C5H9NO4',
859 'C5H10NO4',
860 '148.06048',
861 '100',
862 '1.13',
863 '148.06035',
864 '-0.878'
865 ],
866 [
867 '19',
868 '270',
869 'N-Methyl-D-aspartic acid (NMDA)',
870 'C5H9NO4 ',
871 'C5H10NO4 ',
872 '148.06048',
873 '',
874 '1.18',
875 '148.06035',
876 '-0.878'
877 ],
878 [
879 '26',
880 '734',
881 'O-Acetyl-L-serine',
882 'C5H9NO4',
883 'C5H10NO4',
884 '148.06048',
885 '',
886 '1.27',
887 '148.06052',
888 '0.27'
889 ]
890 ],
891 [],
892 [],
893 [
894 [
895 '18',
896 '255',
897 'Pyridoxal [M+H-H2O]+',
898 '',
899 'C8 H8 O2 N',
900 '150.054955',
901 '100',
902 '1.32',
903 '150.05498',
904 '0.167'
905 ],
906 [
907 '44',
908 '1130',
909 '4-Carboxyphenylglycine [M+H-CH2O2]+',
910 '',
911 'C8 H8 O2 N',
912 '150.054955',
913 '46.98',
914 '1.35',
915 '150.05492',
916 '-0.233'
917 ],
918 [
919 '8',
920 '28',
921 'Methionine',
922 'C5H11NO2S',
923 'C5H12NO2S',
924 '150.05833',
925 '100',
926 '1.68',
927 '150.05824',
928 '-0.6'
929 ],
930 [
931 '45',
932 '1095',
933 'S-ethyl-L-cysteine',
934 'C5H11NO2S',
935 'C5H12NO2S',
936 '150.05833',
937 '23.61',
938 '1.81',
939 '150.05835',
940 '0.133'
941 ]
942 ],
943 [
944 [
945 '40',
946 '1029',
947 '4-Hydroxy-D-phenylglycine [M+H-NH3]+',
948 '',
949 'C8 H7 O3',
950 '151.039',
951 '100',
952 '1.24',
953 '151.03899',
954 '-0.066'
955 ],
956 [
957 '40',
958 '979',
959 '3,5-Dihydroxy-phenylglycine [M+H-NH3O]+',
960 '',
961 'C8 H7 O3',
962 '151.039',
963 '100',
964 '1.24',
965 '151.03896',
966 '-0.265'
967 ]
968 ],
969 [],
970 [],
971 [
972 [
973 '40',
974 '982',
975 '2-Phenylglycine',
976 'C8H9NO2',
977 'C8H10NO2',
978 '152.0706',
979 '100',
980 '1.65',
981 '152.07057',
982 '-0.197'
983 ],
984 [
985 '17',
986 '232',
987 'Pyridoxine [M+H-H2O]+',
988 '',
989 'C8 H10 O2 N',
990 '152.070605',
991 '43.22',
992 '1.42',
993 '152.07068',
994 '0.493'
995 ],
996 [
997 '22',
998 '268',
999 '3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+',
1000 '',
1001 'C8 H10 O2 N',
1002 '152.07061',
1003 '32.12',
1004 '1.71',
1005 '152.07066',
1006 '0.329'
1007 ],
1008 [
1009 '22',
1010 '268',
1011 '3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+',
1012 '',
1013 'C8 H10 O2 N',
1014 '152.07061',
1015 '30.02',
1016 '2.59',
1017 '152.07066',
1018 '0.329'
1019 ]
1020 ],
1021 [],
1022 [],
1023 [],
1024 [],
1025 [
1026 [
1027 '5',
1028 '22',
1029 'Histidine',
1030 'C6H9N3O2',
1031 'C6 H10 O2 N3',
1032 '156.07675',
1033 '100',
1034 '1.1',
1035 '156.07672',
1036 '-0.192'
1037 ]
1038 ],
1039 [],
1040 [],
1041 [],
1042 [],
1043 [
1044 [
1045 '8',
1046 '91',
1047 'L-Citrulline [M+H-NH3]+',
1048 '',
1049 'C6 H11 O3 N2',
1050 '159.076419',
1051 '55.46',
1052 '1.21',
1053 '159.07642',
1054 '0.006'
1055 ]
1056 ],
1057 [
1058 [
1059 '20',
1060 '289',
1061 'DL-Tryptophan [M+H-CH2O2]+',
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1067 '159.09164',
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1073 'N-acetyl-DL-tryptophan [M+H-C3H4O3]+',
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1075 'C10 H11 N2',
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1080 '-0.094'
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1128 '95.63',
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1130 '166.08611',
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1144 '166.08624',
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1150 'DL-normetanephrine [M+H-H2O]+',
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1156 '166.08618',
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1169 'C5H5N4O3',
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1173 '169.03543',
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1191 [],
1192 [],
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1194 [
1195 [
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1200 'C9 H15 O3',
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1202 '100',
1203 '9.82',
1204 '171.10144',
1205 '-0.766'
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1208 [
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1220 '12.65',
1221 '171.10152',
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1227 [
1228 [
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1231 'Indoxyl acetate',
1232 'C10H9NO2',
1233 'C10H10NO2',
1234 '176.07061',
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1236 '8.76',
1237 '176.07053',
1238 '-0.454'
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1245 'L-Citrulline',
1246 'C6H13N3O3',
1247 'C6H14N3O3',
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1249 '100',
1250 '1.21',
1251 '176.10297',
1252 '0'
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1254 ],
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1260 'C4H8N4O4',
1261 'C4H9N4O4',
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1264 '1.22',
1265 '177.0618',
1266 '-0.169'
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1268 ],
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1271 [],
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1276 'Hippuric acid',
1277 'C9H9NO3',
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1280 '1.66',
1281 '8.34',
1282 '180.06551',
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1288 '3-succinoylpyridine',
1289 'C9H9NO3',
1290 'C9H10NO3',
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1294 '180.06538',
1295 '-0.777'
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1303 'Theophylline',
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1305 'C7H9N4O2',
1306 '181.072',
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1309 '181.07192',
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1312 [
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1315 'paraxanthine',
1316 'C7H8N4O2',
1317 'C7H9N4O2',
1318 '181.07201',
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1320 '7.46',
1321 '181.07187',
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1327 'Theobromine',
1328 'C7H8N4O2',
1329 'C7H9N4O2',
1330 '181.07201',
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1332 '7.03',
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1334 '-0.331'
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1343 'C10H12O3 ',
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1345 '8.21',
1346 '11.41',
1347 '181.0858',
1348 '-0.663'
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1356 'Tyrosine',
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1358 'C9H12NO3',
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1360 '100',
1361 '2.25',
1362 '182.08138',
1363 '1.153'
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1365 [
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1367 '1050',
1368 'L-Threo-3-Phenylserine (DL-3-Phenylserine)',
1369 'C9H11NO3',
1370 'C9H12NO3',
1371 '182.08117',
1372 '100',
1373 '3.37',
1374 '182.08139',
1375 '1.208'
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1377 [
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1380 '3-Amino-3-(4-hydroxyphenyl)propanoic',
1381 'C9H11NO3',
1382 'C9H12NO3',
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1384 '2.26',
1385 '1.22',
1386 '182.08122',
1387 '0.275'
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1390 [
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1400 'C6H14O6',
1401 'C6H15O6',
1402 '183.08632',
1403 '100',
1404 '1.19',
1405 '183.08643',
1406 '0.601'
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1412 'C6H16O6',
1413 'C6H15O6',
1414 '183.08632',
1415 '52.02',
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1417 '183.08638',
1418 '0.328'
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1432 'Indolelactic acid [M+H-H2O]+',
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1434 'C11 H10 O2 N',
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1436 '19.5',
1437 '9.51',
1438 '188.07085',
1439 '1.303'
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1450 '188.07054',
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1456 'N-acetyl-DL-tryptophan [M+H-C2H2O-NH3]+',
1457 '',
1458 'C11 H10 O2 N',
1459 '188.070605',
1460 '39.39',
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1462 '188.07062',
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1468 'L-Tryptophan [M+H-NH3]+',
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1470 'C11 H10 O2 N',
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1472 '100',
1473 '7.37',
1474 '188.07048',
1475 '-0.691'
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1487 'L-Kynurenine [M+H-NH3]+',
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1489 'C10 H10 O3 N',
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1491 '28.91',
1492 '6.21',
1493 '192.06544',
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1499 'N-Acetyl-L-methionine',
1500 'C7H13NO3S',
1501 'C7H14NO3S',
1502 '192.0689',
1503 '100',
1504 '7.72',
1505 '192.06901',
1506 '0.573'
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1513 'Caffeine',
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1515 'C8H11N4O2',
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1519 '195.08781',
1520 '0.769'
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1524 [
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1527 '472',
1528 'd-Desthiobiotin [M+H-H2O]+',
1529 '',
1530 'C10 H17 O2 N2',
1531 '197.12845',
1532 '60.91',
1533 '8.87',
1534 '197.12856',
1535 '0.558'
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1539 [],
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1541 [],
1542 [
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1546 'Myo-inositol [M+Na]+',
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1548 'C6 H12 O6 Na',
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1550 '100',
1551 '1.16',
1552 '203.05275',
1553 '0.694'
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1555 [
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1557 '112',
1558 'D-Mannose [M+Na]+',
1559 '',
1560 'C6H12O6Na',
1561 '203.05261',
1562 '',
1563 '1.19',
1564 '203.0529',
1565 '1.428'
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1567 [
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1569 '1180',
1570 'L-(-)-Sorbose',
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1572 'C6 H12 O6 Na',
1573 '203.05261',
1574 '',
1575 '1.19',
1576 '203.05276',
1577 '0.739'
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1588 'N-acetyl-DL-tryptophan [M+H-C2H2O]+',
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1594 '205.09711',
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1600 'DL-Tryptophan',
1601 'C11H12N2O2',
1602 'C11H13N2O2',
1603 '205.09716',
1604 '52.79',
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1606 '205.09709',
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1612 'L-Tryptophan ',
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1614 'C11H13N2O2',
1615 '205.09716',
1616 '78.24',
1617 '7.37',
1618 '205.0973',
1619 '0.683'
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1629 '50',
1630 'L-Kynurenine',
1631 'C10H12N2O3',
1632 'C10H13N2O3',
1633 '209.09207',
1634 '100',
1635 '6.21',
1636 '209.09215',
1637 '0.383'
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1654 [],
1655 [],
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1657 [],
1658 [],
1659 [
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1663 'Biotin frag [M+H-H2O]+',
1664 '',
1665 'C10 H15 O2 N2 S',
1666 '227.084875',
1667 '78.9',
1668 '8.45',
1669 '227.08492',
1670 '0.198'
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1679 '1190',
1680 '9,12-dioxo-dodecanoic acid',
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1682 'C12H21O4',
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1684 '5.72',
1685 '11.6',
1686 '229.14334',
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1695 '541',
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1702 '230.09591',
1703 '0.565'
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1715 'C11H22NO4',
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1719 '232.15438',
1720 '0.172'
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1746 'C12H17N2O4',
1747 '253.11829',
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1761 '5.71',
1762 '253.11848',
1763 '0.751'
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1809 'C13H17N2O4',
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1900 '281.11279',
1901 '-1.458'
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1930 [],
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1935 '680',
1936 '6Beta-Hydroxytestosterone [M+H-H2O]+',
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1938 'C19 H27 O2',
1939 '287.20056',
1940 '6.99',
1941 '10.41',
1942 '287.20065',
1943 '0.313'
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1945 [
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1947 '764',
1948 '7?-Hydroxytestosterone [M+H-H2O]+',
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1950 'C19 H27 O2',
1951 '287.20056',
1952 '4.45',
1953 '10.25',
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1955 '0.522'
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1957 ],
1958 [],
1959 [],
1960 [],
1961 [],
1962 [],
1963 [
1964 [
1965 '44',
1966 '1118',
1967 'Octanoylcarnitine',
1968 'C15H29NO4',
1969 'C15H30NO4',
1970 '288.21694',
1971 '',
1972 '10.18',
1973 '288.21661',
1974 '-1.145'
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2087 [
2088 [
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2090 '406',
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2092 '',
2093 'C21 H31 O2',
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2095 '100',
2096 '12.8',
2097 '315.23166',
2098 '-0.634'
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2100 ],
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2106 'Decanoylcarnitine',
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2108 'C17H34NO4',
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2111 '11.22',
2112 '316.24774',
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