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expected_output.mgf
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BEGIN IONS
TITLE=Example_0
SMILES=CC1=CC(=O)OC2=CC(OS(O)(=O)=O)=CC=C12
PRECURSORTYPE=[M-H]-
COLLISIONENERGY=17.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
254.99578536409004 0.4940407872200012
239.97285884800002 0.004418263677507639
159.04405588409 0.0022231219336390495
177.05462056809 0.025992807000875473
176.047344116 0.0036823605187237263
175.03897050409 0.3941051661968231
174.031694052 0.0044799791648983955
173.02332044009 0.0026908167637884617
81.97246492400001 0.002399963326752186
80.96409131209 0.028634369373321533
79.95681486000001 0.022089729085564613
78.94844124809 0.0016673923237249255
END IONS
BEGIN IONS
TITLE=Example_1
SMILES=CC12CCC3C(CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O
PRECURSORTYPE=[M-H]-
COLLISIONENERGY=24.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
349.11042119209003 0.6893536448478699
251.14304164809 0.0010026548989117146
96.95900593209001 0.005467027425765991
271.16925639609 0.00840982235968113
270.161979944 0.0013404677156358957
269.15360633209 0.23516172170639038
268.14632988 0.0017715870635583997
267.13795626809 0.004172138869762421
81.97246492400001 0.002293389057740569
80.96409131209 0.02345615066587925
79.95681486000001 0.01472356915473938
END IONS
BEGIN IONS
TITLE=Example_2
SMILES=ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1
PRECURSORTYPE=[M-H]-
COLLISIONENERGY=21.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
312.96967233609007 0.05270862206816673
276.99299462409 0.0012185878586024046
126.01050326008999 0.11667295545339584
187.96644552809 0.00210301554761827
185.95079546409 0.042227841913700104
154.00541788009 0.001168222283013165
152.998141428 0.0015727067366242409
151.98976781609 0.05981319025158882
160.97990452 0.0011015383061021566
159.97153090809 0.7243757843971252
157.95588084409 0.0013773399405181408
276.99299462409 0.006584571208804846
END IONS
BEGIN IONS
TITLE=Example_3
SMILES=Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
PRECURSORTYPE=[M-H]-
COLLISIONENERGY=24.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
347.91471557209 0.39625346660614014
329.90415088809004 0.0037391255609691143
313.95368792409005 0.007955793291330338
312.946411472 0.0012892172671854496
311.93803786009005 0.06754685193300247
313.95368792409005 0.001875571091659367
311.93803786009005 0.11075832694768906
160.95554649609 0.18055304884910583
159.948270044 0.0050489893183112144
158.93989643209 0.004556627478450537
187.96644552809 0.0027742653619498014
186.959169076 0.0020646380726248026
185.95079546409 0.016121143475174904
188.95046111609 0.006467990577220917
186.93481105209 0.0025412077084183693
161.98718097209 0.006154630798846483
159.97153090809 0.12130066007375717
311.93803786009005 0.0017237031133845448
311.93803786009 0.03445925936102867
END IONS
BEGIN IONS
TITLE=Example_4
SMILES=NC(=O)\C=C\C1=CC=CC=C1
PRECURSORTYPE=[M+H]+
COLLISIONENERGY=10.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
148.07569036009 0.7296961545944214
18.03382554809 0.0026309110689908266
131.04914126409 0.12273707985877991
130.06512567609 0.0060282861813902855
44.01309010409 0.0076946052722632885
105.06987670808999 0.030062774196267128
103.05422664409 0.02928929217159748
60.044390232089995 0.004041730426251888
93.06987670808999 0.0012019891291856766
91.05422664409 0.02743840590119362
89.03857658009 0.005073900800198317
70.02874016809 0.015286901965737343
79.05422664409 0.01710144616663456
77.03857658009 0.006522779352962971
END IONS
BEGIN IONS
TITLE=Example_5
SMILES=ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2
PRECURSORTYPE=[M+H]+
COLLISIONENERGY=29.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
426.16912914009004 0.2720046639442444
391.20082504000004 0.006616418715566397
390.19245142809007 0.013004697859287262
252.08981620008998 0.016426965594291687
250.07416613608999 0.004681649152189493
176.094963004 0.0010908889817073941
175.08658939209 0.4270828366279602
173.07093932809 0.0036335529293864965
264.08981620009 0.04391304776072502
278.10546626409 0.005758208222687244
149.07093932809 0.011888458393514156
147.05528926409 0.1694655567407608
146.048012812 0.00149717484600842
145.03963920009 0.001573077985085547
END IONS
BEGIN IONS
TITLE=Example_6
SMILES=C1CCC(CC1)NC1=NC2=CC=CC=C2S1
PRECURSORTYPE=[M+H]+
COLLISIONENERGY=16.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
233.11069596408998 0.7514726519584656
84.093900384 0.0012436442775651813
83.08552677208999 0.0038546717260032892
151.03244564409 0.23246760666370392
150.025169192 0.0025252157356590033
149.01679558009 0.0022923515643924475
136.02154661209 0.005568165332078934
END IONS
BEGIN IONS
TITLE=Example_7
SMILES=CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C
PRECURSORTYPE=[M+H]+
COLLISIONENERGY=22.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
317.16418808009 0.5473005771636963
274.12198892009 0.0037778879050165415
272.10633885609 0.0061136833392083645
46.06512567608999 0.0020814540330320597
45.057849223999995 0.0012378343380987644
44.04947561208999 0.0032717762514948845
289.13288795209 0.012658461928367615
288.1256115 0.0018290767911821604
287.11723788809 0.001214292598888278
192.14952399608998 0.02315102331340313
126.02194053609 0.0052355206571519375
125.014664084 0.0011548316106200218
124.00629047209 0.0014944971771910787
210.16008868008998 0.09066644310951233
209.152812228 0.08950334787368774
208.14443861608999 0.06407717615365982
108.01137585209 0.007883187383413315
274.12198892009 0.0012838608818128705
272.10633885609 0.007665333803743124
46.06512567608999 0.012128399685025215
45.057849223999995 0.022220628336071968
44.04947561208999 0.030157258734107018
303.14853801609 0.0022780736908316612
302.141261564 0.0029769125394523144
301.13288795209 0.0029264073818922043
END IONS
BEGIN IONS
TITLE=Example_8
SMILES=CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1
PRECURSORTYPE=[M+H]+
COLLISIONENERGY=32.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
470.30535594009 0.05272216722369194
57.06987670808999 0.009659192524850368
414.24275568409007 0.0016685064183548093
133.10117683609 0.0012800240656360984
336.1958054920901 0.003712253412231803
452.29479125609004 0.0024197609163820744
161.09609145609 0.036520324647426605
308.20089087209004 0.004228378180414438
294.18524080809004 0.0025737127289175987
204.15141526 0.0013050935231149197
203.14304164809 0.17634402215480804
268.16959074409004 0.0020956615917384624
287.224914548 0.0016239905962720513
286.21654093609004 0.040869347751140594
285.209264484 0.002004877896979451
284.20089087209004 0.008492105640470982
185.09609145609 0.002644425490871072
183.08044139209 0.0010610325261950493
304.22710562009 0.026514699682593346
303.219829168 0.01661529205739498
302.21145555609 0.10272141546010971
301.204179104 0.003906683064997196
300.19580549209 0.0038513666950166225
169.10117683609 0.0016144274268299341
168.093900384 0.02151174284517765
167.08552677209 0.3938640356063843
166.07825032 0.02554972842335701
165.06987670809 0.03994336724281311
77.03857658009 0.003904931014403701
END IONS
BEGIN IONS
TITLE=Example_9
SMILES=FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F
PRECURSORTYPE=[M+H]+
COLLISIONENERGY=34.0
INSTRUMENTTYPE=HCD
COMMENT="In silico generated spectrum by Fiora OS v0.1.0"
489.04351566409 0.02112109214067459
469.03728741209 0.0015657237963750958
306.03033088809 0.04098856821656227
305.023054436 0.0019440503092482686
304.01468082409 0.007350182626396418
185.02883484 0.003766020992770791
184.02046122809 0.12051501870155334
334.02524550809 0.0023762655910104513
333.01796905599997 0.008921903558075428
332.00959544409 0.243329256772995
329.99394538009 0.0011160814901813865
158.04119667209 0.21879015862941742
157.03392022 0.0017510926118120551
156.02554660809 0.001740258769132197
347.02049447609005 0.0012106085196137428
143.03029764009 0.0017824277747422457
142.023021188 0.007585471961647272
141.01464757609 0.2584792375564575
140.007371124 0.001470813644118607
138.99899751209 0.0015636928146705031
471.03295098009005 0.01690794713795185
376.023782708 0.0012001856230199337
375.01540909609 0.011935860849916935
113.01973295609 0.0038612589705735445
END IONS