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reference-spectrums.mgf
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reference-spectrums.mgf
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BEGIN IONS
PEPMASS=183.057
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix6_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide6_Fuberidazole_C11H8N2O_2-(2-Furyl)-1H-benzimidazole M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3
INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058235
SCANS=675
70.786774 213.612045
72.976173 241.782242
73.493057 210.330109
73.515923 211.937332
74.17305 209.306686
75.004799 313.5
77.80809 210.065475
82.050003 216.289841
82.620819 261.580231
82.860512 222.143372
88.244919 209.090591
89.454147 229.945343
94.881096 219.268311
94.917038 10964.588867
94.918587 462.001892
94.993851 322.640625
102.743492 237.246567
106.645241 249.806686
106.876747 269.230896
109.907501 269.221008
112.186974 237.601974
112.985817 2100.576172
113.004906 236.479034
115.000427 1164.228882
115.333664 267.86319
116.995949 5871.84668
117.046104 1942.958862
117.763412 227.911606
122.933907 268.506836
125.587662 259.168152
126.956421 319.40094
133.029556 431.949585
133.420456 231.658493
133.435806 278.857513
136.894592 413.464294
138.90712 4373.975098
138.965378 330.018127
141.046158 365.30246
142.99292 855.966187
142.995346 1030.517456
146.785355 272.870209
154.053802 3683.994141
154.951416 443.910065
154.992584 1055.799194
155.061676 147161.03125
163.001526 2383.76001
170.366013 283.286346
182.987579 1709.164062
183.007996 5187.443359
183.056702 285898.9375
183.121933 448.362885
190.211334 244.807159
202.308212 327.976257
END IONS
BEGIN IONS
PEPMASS=208.146
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix6_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide6_Ethirimol_C11H19N3O_882476 M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCCCC1=C(NC(=NC1=O)NCC)C
INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058238
SCANS=799
71.903069 39399.351562
71.947182 36306.882812
74.565865 39830.527344
75.419785 55834.15625
75.420715 71159.726562
78.32296 36232.304688
79.322105 38838.90625
81.058884 40530.277344
81.059921 48577.4375
81.116722 36529.3125
83.45752 41203.632812
84.196243 36986.160156
84.528267 39586.296875
86.351273 38611.460938
92.452217 38294.820312
95.990242 92145.148438
106.570053 53114.925781
106.702705 42545.476562
114.066223 37745.832031
116.140869 61245.355469
116.142654 67739.328125
117.28965 37859.773438
120.383957 45378.859375
123.893204 38152.121094
124.408546 37013.824219
130.336121 56825.75
130.338242 60485.324219
136.051483 307359.3125
136.747696 40896.804688
137.059555 80814.570312
137.100647 43069.527344
137.108337 777120.1875
141.643066 38762.253906
142.949112 38497.933594
143.439148 52425.859375
150.852173 42170.492188
151.942841 41567.382812
157.029755 43027.011719
161.026917 46130.046875
161.910004 41794.46875
165.090988 2226220.75
180.049164 55104.726562
180.114502 27596034.0
192.114746 224911.171875
197.080978 568919.75
197.226151 41919.910156
197.768494 44439.527344
206.130005 834511.75
208.065033 238614.5625
208.137634 498277.71875
208.145477 84760936.0
208.224548 98067.421875
208.229523 68634.640625
209.14888 60740.429688
213.269943 43549.753906
218.565918 42055.011719
END IONS
BEGIN IONS
PEPMASS=370.073
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix6_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide6_Diniconazole_C15H17Cl2N3O_(1E)-1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058241
SCANS=1811
71.509712 5724.83252
75.734535 5299.964844
78.284218 5699.005371
81.917122 5858.859375
87.434189 6089.695801
88.290558 5526.692383
91.11673 5547.290039
92.44825 5810.729004
92.876999 5978.911133
98.838715 6258.443359
102.538101 6125.699219
103.417053 5841.128906
115.073303 6023.207031
122.155457 7037.744629
125.018257 7178.09082
127.487625 6299.458496
131.096695 6535.404785
148.284576 6097.58252
177.838348 6710.890137
179.272049 6818.189941
183.972763 80886.570312
191.779327 6108.046387
208.119919 7749.924316
223.643356 6566.936035
224.699524 6282.483887
237.99501 33629.90625
296.771454 6773.456543
297.930206 6737.882812
334.23468 7306.113281
358.375488 6645.259277
END IONS
BEGIN IONS
PEPMASS=231.075
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Fluometuron_C10H11F3N2O_Urea, N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058242
SCANS=1320
74.122429 503.931152
82.602074 564.868408
92.034523 575.049194
92.995468 1070.881592
94.994881 817.482178
99.7733 584.212341
103.477097 650.098328
103.564011 519.195557
111.945244 590.007996
112.457047 602.518738
113.998604 953.939087
116.995888 6981.539062
121.980446 5288.478027
126.208969 745.524597
127.138695 623.073181
128.732925 625.785156
130.992706 1182.514771
133.331604 589.488098
138.016098 1228.614136
140.960709 1162.585083
140.996033 1386.337158
142.047501 863.625305
142.992828 1045.432129
143.011475 679.081238
144.991028 754.778748
145.027466 679.229492
146.002319 664.853699
146.004761 5940.523438
146.585144 615.857239
147.006485 721.856689
149.975464 90712.640625
152.72612 599.920349
154.047363 2206.841553
154.992935 1448.434204
155.763153 692.309204
156.955978 1486.601074
159.972824 205984.15625
160.038086 29351.722656
160.985657 780.362488
166.011261 30585.292969
166.992477 1255.964478
170.987732 2300.630615
171.006287 827.329834
171.056671 637.385986
181.154694 648.380493
182.987839 7135.11084
184.021851 829.690796
184.876648 817.628113
184.950592 3974.198486
185.951935 425139.0
186.017471 230604.3125
187.967499 1206.440063
190.993088 9418.154297
191.012497 883.679077
193.637054 683.425842
210.982483 10409.8125
210.999313 3955.724121
211.069107 1054.624512
215.701691 645.497375
225.417511 624.320251
229.941727 880.444214
230.917175 2079.729492
230.942978 731.365173
231.000412 3336.276855
231.010406 766147.5625
231.075363 348723.125
END IONS