spectral_lib_mini_neg.mgf

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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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NAME=UIAKISDPUJRHHR
SMILES=CCCCCCCCCC=CCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCC
INCHI=InChI=1S/C39H75NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,31-37,39,41-46H,3-17,20-30H2,1-2H3,(H,40,47)
LIBRARYQUALITY=In-silico ESI-MS/MS [M-H]- Spectra PREDICTED BY CFM-ID 4.4.7
SCANS=1
41.00329 38.480000000000004
41.99854 117.25
43.01894 27.400000000000002
44.01419 27.659999999999997
44.9982 14.93
55.01894 40.46
56.9982 8.43
57.03459 8.99
59.01385 121.91
59.05024 8.8
61.0295 4.57
68.9982 1.58
71.01385 18.97
73.0295 93.09
75.00877 12.8
75.04515 1.97
87.00877 27.15
87.04515 1.6
87.08154 5.58
89.02442 19.990000000000002
91.04007 4.83
101.02442 1.98
103.04007 9.63
105.05572 1.53
109.10227 3.73
111.11792 4.68
113.13357 2.87
115.11284 6.79
117.01933 10.46
119.03498 13.67
121.05063 20.5
123.11792 4.82
125.13357 2.5100000000000002
127.11284 6.02
127.14922 3.6399999999999997
129.01933 8.05
129.12849 19.8
131.03498 3.46
133.05063 38.17
135.06628 1.9
139.00368 3.02
139.11284 26.599999999999998
141.01933 2.98
141.12849 11.98
143.03498 0.81
143.14414 14.92
145.05063 2.79
147.0299 4.26
149.04555 9.61
149.13357 3.59
151.0612 3.89
157.01425 8.969999999999999
157.15979 7.53
159.0299 6.82
161.04555 19.26
163.0612 10.91
163.14922 2.4099999999999997
173.00916 11.71
175.02481 4.43
177.04046 6.840000000000001
179.05611 13.559999999999999
183.21182 2.13
187.02481 22.79
189.04046 15.79
191.05611 15.809999999999999
193.07176 8.07
193.19617 9.52
195.21182 40.83
207.17544 49.400000000000006
209.19109 27.84
211.20674 82.76
213.22239 35.58
221.22747 12.75
223.20674 17.37
225.22239 6.55
235.20674 10.01
237.186 5.67
237.22239 23.270000000000003
238.21764 10.05
239.20165 21.71
239.23804 21.11
241.2173 5.970000000000001
241.25369 6.22
243.23295 0.77
248.07758 1.29
250.09323 1.04
252.1969 1.09
254.21255 1.2
256.2282 8.7
258.24385 3.5100000000000002
266.24894 22.490000000000002
268.2282 31.97
268.26459 11.27
270.24385 18.04
272.2595 2.03
278.08814 1.23
284.2595 14.1
292.2282 10.33
294.24385 36.07
296.22312 5.779999999999999
296.2595 34.620000000000005
298.23877 70.81
298.27515 27.71
300.25442 31.46
302.27007 6.2
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312.25442 10.629999999999999
314.27007 22.32
342.26498 22.619999999999997
358.2599 4.619999999999999
388.27046 0.27
427.30651 10.34
429.32216 5.340000000000001
442.31741 11.879999999999999
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444.29668 10.700000000000001
445.31708 3.4499999999999997
447.33273 2.52
452.41092 4.6
456.29668 3.29
458.27594 7.34
458.31233 8.29
460.29159 0.74
460.32798 15.91
462.30724 14.049999999999999
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464.32289 5.5
482.45787 0.26
486.30724 0.64
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488.32289 2.5999999999999996
488.4473 4.05
490.30216 8.48
490.33854 10.23
490.46295 40.379999999999995
492.31781 9.059999999999999
492.35419 5.32
492.4786 23.979999999999997
494.33346 3.4499999999999997
502.30216 6.2
504.31781 0.11
506.33346 0.37
506.45787 3.0799999999999996
508.34911 2.3
508.47352 9.629999999999999
510.48917 3.59
512.46843 0.13
512.50482 10.399999999999999
516.31781 17.2
518.33346 20.06
518.45787 8.87
520.34911 8.23
520.47352 20.619999999999997
522.36476 3.61
522.48917 22.42
524.50482 9.48
526.52047 4.95
530.33346 5.01
532.34911 4.04
534.36476 3.4000000000000004
536.46843 18.98
538.48408 47.89999999999999
540.49973 1.63
542.51538 1.12
544.34911 3.16
546.36476 3.4699999999999998
548.38041 3.13
548.46843 0.24
550.48408 0.8
552.49973 0.62
554.51538 0.41000000000000003
558.36476 3.53
560.38041 2.49
562.39606 7.199999999999999
564.41171 1.02
566.479 3.99
572.38041 2.92
574.39606 7.430000000000001
576.41171 2.57
578.479 7.0
580.49465 25.74
582.5103 10.21
584.52595 4.15
586.39606 17.27
588.41171 12.32
590.42736 9.56
592.44301 7.81
594.47391 6.17
596.48956 12.610000000000001
598.50521 8.91
600.52086 2.8600000000000003
608.48956 2.96
610.50521 8.6
614.42736 10.549999999999999
616.44301 8.62
618.45866 6.31
620.47431 2.71
624.48448 3.46
626.50013 16.669999999999998
628.44301 3.54
628.51578 10.049999999999999
630.53143 2.8200000000000003
632.54708 1.5699999999999998
638.50013 0.47000000000000003
640.51578 30.15
642.45866 7.25
642.53143 23.299999999999997
644.47431 3.55
644.54708 2.56
656.47431 3.03
656.51069 1.89
658.52634 6.17
670.52634 8.26
672.50561 2.1
672.54199 0.55
682.52634 50.41
698.52126 4.39
700.53691 200.93
END IONS