CFM-ID: Results

Spectrum Prediction Input Parameters:

Parent Compound Structure (InChi Format)	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+
Parent Compound Mass	278.22458020122
Spectra Type	ESI
Ion Mode	Positive
Adduct Type	[M+H]+
Probability Threshold	0.001
Status	Completed

Results:

Computed Results

Computed Results: Download

Predicted spectra are shown below. Peaks for which corresponding fragments have been found are colored red; unassigned peaks are colored blue. Hover over the peaks to see the exact mass and intensity values, along with the highest scoring assigned fragments, if found. Clicking on red spectra lines will show a list of all possible predicted fragments for that peak. A list of all possible matching fragments is shown below the spectra.

Predicted Low Energy MsMs Spectrum (10V), [M+H]+

Predicted Medium Energy MsMs Spectrum (20V), [M+H]+

Predicted High Energy MsMs Spectrum (40V), [M+H]+

Peak Table and Fragment Structures

Fragment IDs are shown in red. Corresponding scores for each fragment are in blue.

Spectra Peaks and Possible Matching Fragments for InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+

energy0
55.05422664	1.237499244	12	1.2375
67.05422664	0.7738634885	17	0.77386
69.06987671	1.272831984	19	1.2728
79.05422664	3.245487271	31	3.2455
81.06987671	2.140454693	34	2.1405
89.05970595	0.8282742081	117	0.82827
93.06987671	2.645655417	39	2.6457
95.08552677	2.116055405	24	2.1161
107.0855268	1.426347558	16	1.4263
109.1011768	1.51969377	40	1.5197
121.1011768	1.4131506	41	1.4132
131.0855268	1.442909734	92	1.4429
133.1011768	2.244276851	28	2.2443
135.1168269	1.880570758	43	1.8806
137.132477	1.132129638	44	1.1321
145.1011768	0.7599128758	102	0.75991
147.1168269	1.164464342	30	1.1645
149.132477	1.518762626	93	1.5188
153.0910061	0.7249231936	64	0.72492
163.148127	1.283674677	103	1.2837
173.132477	1.547934586	150	1.5479
183.1379563	0.7987938771	38	0.79879
187.148127	1.509351581	151	1.5094
189.1637771	0.7382173331	121	0.73822
195.1379563	0.82590275	26	0.8259
197.1536063	1.180221167	23	1.1802
219.2107273	0.746785555	134	0.74679
243.2107273	3.63427151	153	3.6343
261.221292	13.99731338	137	13.997
279.2318567	17.03317575	0	17.033
279.23185620122	17.03317575
energy1
55.05422664	3.155608158	12	3.1556
63.02292652	1.37900343	49	1.379
67.05422664	4.119540973	17	4.1195
69.06987671	3.10716701	19	3.1072
71.04914126	0.8971822874	118	0.89718
77.03857658	0.8487061219	33	0.84871
79.05422664	2.598081521	31	2.5981
81.06987671	6.949470192	34	6.9495
83.08552677	1.183889737	35	1.1839
91.05422664	2.170456716	47	2.1705
93.06987671	6.327693863	39	6.3277
95.08552677	7.545294036	24	7.5453
105.0698767	1.607497914	55	1.6075
107.0855268	5.816580447	16	5.8166
109.1011768	1.931861046	40	1.9319
117.0698767	1.008785611	70	1.0088
119.0855268	2.632966621	27	2.633
121.1011768	1.714985291	41	1.715
131.0855268	2.761566329	92	2.7616
133.1011768	3.880773274	28	3.8808
135.1168269	2.001749534	43	2.0017
145.1011768	1.631159143	102	1.6312
147.1168269	1.237489965	30	1.2375
161.132477	0.8920265397	101	0.89203
163.148127	1.040675133	103	1.0407
175.148127	0.9642697062	113	0.96427
189.1637771	1.020993927	121	1.021
243.2107273	0.9918497692	153	0.99185
261.221292	2.480725722	137	2.4807
279.2318567	1.438319485	0	1.4383
279.23185620122	1.438319485
energy2
41.03857658	2.665287353	7	2.6653
55.05422664	6.236569022	12	6.2366
65.03857658	1.231752992	48	1.2318
67.05422664	9.626563143	17	9.6266
69.06987671	2.214058273	19	2.2141
77.03857658	3.172346278	33	3.1723
79.05422664	8.234460819	31	8.2345
81.06987671	12.61736723	34	12.617
89.03857658	0.9992591162	68	0.99926
91.05422664	5.813853249	47	5.8139
93.06987671	10.63818903	39	10.638
95.08552677	5.832538952	24	5.8325
103.0542266	1.907712825	67	1.9077
105.0698767	2.793363968	55	2.7934
107.0855268	3.326270204	16	3.3263
117.0698767	0.7790240711	70	0.77902
119.0855268	1.452528856	27	1.4525
133.1011768	0.9568442597	28	0.95684
279.23185620122	0.9568442597

Fragments Generated

ID	Mass	SMILES
0	279.2318567	CCC=CCC=CCC=CCCCCCCCC(=O)[OH2+]
1	263.2005565	C#CC#CC=CCCCCCCCCCCC(O)[OH2+]
2	249.1849065	C#CC#CC=CCCCCCCCCCC(O)[OH2+]
3	239.2005565	C#CC=CCCCCCCCCCCC(O)[OH2+]
4	237.1849065	C#CC#CCCCCCCCCCCC(O)[OH2+]
5	235.1692564	C#CC#CC=CCCCCCCCCC(O)[OH2+]
6	43.05422664	CC=[CH3+]
7	41.03857658	[CH2+]#CC
8	225.1849065	C#CC=CCCCCCCCCCC(O)[OH2+]
9	223.1692564	C#CC#CCCCCCCCCCC(O)[OH2+]
10	221.1536063	C#CC#CC=CCCCCCCCC(O)[OH2+]
11	57.06987671	CCC=[CH3+]
12	55.05422664	[CH2+]#CCC
13	211.1692564	C#CC=CCCCCCCCCC(O)[OH2+]
14	209.1536063	C#CC#CCCCCCCCCC(O)[OH2+]
15	207.1379563	C#CC#CC=CCCCCCCC(O)[OH2+]
16	107.0855268	[CH2+]#CC#CCCCC
17	67.05422664	[CH2+]#CC=CC
18	39.02292652	[C+]#CC
19	69.06987671	[CH2+]#CCCC
20	71.08552677	CCCC=[CH3+]
21	201.1849065	C=CCCCCCCCCCC(O)[OH2+]
22	199.1692564	C#CCCCCCCCCCC(O)[OH2+]
23	197.1536063	C#CC=CCCCCCCCC(O)[OH2+]
24	95.08552677	[CH2+]#CC=CCCC
25	97.10117684	[CH2+]#CCCCCC
26	195.1379563	C#CC#CCCCCCCCC(O)[OH2+]
27	119.0855268	[CH2+]#CC#CC=CCCC
28	133.1011768	[CH2+]#CC#CC=CCCCC
29	193.1223062	C#CC#CC=CCCCCCC(O)[OH2+]
30	147.1168269	[CH2+]#CC#CC=CCCCCC
31	79.05422664	[CH2+]#CC#CCC
32	53.03857658	C=CC#[CH2+]
33	77.03857658	C=CC#CC#[CH2+]
34	81.06987671	[CH2+]#CC=CCC
35	83.08552677	[CH2+]#CCCCC
36	85.10117684	CCCCC=[CH3+]
37	185.1536063	C#CCCCCCCCCC(O)[OH2+]
38	183.1379563	C#CC=CCCCCCCC(O)[OH2+]
39	93.06987671	[CH2+]#CC#CCCC
40	109.1011768	[CH2+]#CC=CCCCC
41	121.1011768	[CH2+]#CC#CCCCCC
42	123.1168269	[CH2+]#CC=CCCCCC
43	135.1168269	[CH2+]#CC#CCCCCCC
44	137.132477	[CH2+]#CC=CCCCCCC
45	181.1223062	C#CC#CCCCCCCC(O)[OH2+]
46	179.1066561	C#CC#CC=CCCCCC(O)[OH2+]
47	91.05422664	[CH2+]#CC#CC=CC
48	65.03857658	[CH2+]#CC#CC
49	63.02292652	[C+]#CC#CC
50	101.132477	CCCCCC[CH4+]
51	171.1379563	C#CCCCCCCCC(O)[OH2+]
52	169.1223062	C#CC=CCCCCCC(O)[OH2+]
53	167.1066561	C#CC#CCCCCCC(O)[OH2+]
54	165.0910061	C#CC#CC=CCCCC(O)[OH2+]
55	105.0698767	[CH2+]#CC#CC=CCC
56	111.1168269	[CH2+]#CCCCCCC
57	113.132477	CCCCCCC=[CH3+]
58	115.148127	CCCCCCC[CH4+]
59	161.1536063	CCCCCCCCC(O)[OH2+]
60	159.1379563	C=CCCCCCCC(O)[OH2+]
61	157.1223062	C#CCCCCCCC(O)[OH2+]
62	155.1066561	C#CC=CCCCCC(O)[OH2+]
63	137.0960915	C#CC#CCCCCC[OH2+]
64	153.0910061	C#CC#CCCCCC(O)[OH2+]
65	135.0804414	C#CC#CC=CCCC[OH2+]
66	151.075356	C#CC#CC=CCCC(O)[OH2+]
67	103.0542266	[CH2+]#CC#CC#CCC
68	89.03857658	[CH2+]#CC#CC#CC
69	75.02292652	C#CC#CC#[CH2+]
70	117.0698767	[CH2+]#CC#CC#CCCC
71	125.132477	[CH2+]#CCCCCCCC
72	127.148127	CCCCCCCC=[CH3+]
73	129.1637771	CCCCCCCC[CH4+]
74	147.1379563	CCCCCCCC(O)[OH2+]
75	145.1223062	C=CCCCCCC(O)[OH2+]
76	75.04405588	C=CC(O)[OH2+]
77	143.1066561	C#CCCCCCC(O)[OH2+]
78	141.0910061	C#CC=CCCCC(O)[OH2+]
79	123.0804414	C#CC#CCCCC[OH2+]
80	139.075356	C#CC#CCCCC(O)[OH2+]
81	121.0647913	C#CC#CC=CCC[OH2+]
82	137.0597059	C#CC#CC=CCC(O)[OH2+]
83	139.148127	[CH2+]#CCCCCCCCC
84	141.1637771	CCCCCCCCC=[CH3+]
85	143.1794272	CCCCCCCCC[CH4+]
86	133.1223062	CCCCCCC(O)[OH2+]
87	131.1066561	C=CCCCCC(O)[OH2+]
88	129.0910061	C#CCCCCC(O)[OH2+]
89	127.075356	C#CC=CCCC(O)[OH2+]
90	125.0597059	C#CC#CCCC(O)[OH2+]
91	123.0440559	C#CC#CC=CC(O)[OH2+]
92	131.0855268	[CH2+]#CC#CC#CCCCC
93	149.132477	[CH2+]#CC#CCCCCCCC
94	151.148127	[CH2+]#CC=CCCCCCCC
95	119.1066561	CCCCCC(O)[OH2+]
96	117.0910061	C=CCCCC(O)[OH2+]
97	115.075356	C#CCCCC(O)[OH2+]
98	113.0597059	C#CC=CCC(O)[OH2+]
99	111.0440559	C#CC#CCC(O)[OH2+]

...
There are over 100 fragments, download the results to view the full list.