CFM-ID: Results

Spectrum Prediction Input Parameters:

Parent Compound Structure (InChi Format)	InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
Parent Compound Mass	130.0993796881
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/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

energy0
43.01784114	9.147241182	8	9.1472
43.05422664	18.76439142	16	18.764
61.02840582	4.841517768	21	4.8415
69.06987671	5.760456935	28	5.7605
71.08552677	33.15617563	5	33.156
131.1066561	11.73045722	0	11.73
131.10665568809998	11.73045722
energy1
41.03857658	4.491216349	14	4.4912
43.01784114	13.46707493	8	13.467
43.05422664	6.134832616	16	6.1348
55.05422664	19.81558447	2 12	18.554 1.2619
69.06987671	5.239143388	28	5.2391
71.08552677	33.28756564	5	33.288
131.10665568809998	33.28756564
energy2
41.03857658	17.00158975	14	17.002
43.01784114	23.54679711	8	23.547
43.05422664	11.95291042	16	11.953
55.05422664	16.7757438	2 12	15.401 1.3748
69.06987671	12.8695346	28	12.87
131.10665568809998	12.8695346

Fragments Generated

ID	Mass	SMILES
0	131.1066561	CC(=[OH+])OCCC(C)C
1	115.075356	C#CCCOC(C)[OH2+]
2	55.05422664	[CH2+]#CCC
3	115.075356	C=C(C)C=COC[OH2+]
4	67.05422664	C#CC(C)=[CH3+]
5	71.08552677	CCC(C)=[CH3+]
6	75.04405588	C=C([OH2+])OC
7	57.0334912	C#C[OH+]C
8	43.01784114	C#C[OH2+]
9	45.0334912	C=C[OH2+]
10	73.02840582	C=[O+]C(=C)O
11	55.01784114	C#C[O+]=C
12	55.05422664	[CH+]=C(C)C
13	57.06987671	CC(C)=[CH3+]
14	41.03857658	[CH2+]#CC
15	59.08552677	CC(C)[CH4+]
16	43.05422664	CC=[CH3+]
17	45.06987671	CC[CH4+]
18	39.02292652	[C+]#CC
19	87.04405588	C=COC(=C)[OH2+]
20	89.05970595	C=C([OH2+])OCC
21	61.02840582	C=C(O)[OH2+]
22	71.04914126	C#C[OH+]CC
23	91.07535601	CCOC(C)[OH2+]
24	63.04405588	CC(O)[OH2+]
25	44.99710569	O=C=[OH+]
26	59.01275576	[CH+]=C(O)O
27	41.00219107	[C+]#CO
28	69.06987671	C=CC(C)=[CH3+]
29	53.03857658	C=CC#[CH2+]
30	27.02292652	C#[CH2+]
31	29.03857658	C=[CH3+]
32	31.05422664	C[CH4+]
33	113.0960915	C=C[OH+]CCC(=C)C
34	97.06479133	C#CCC[OH+]C=C
35	87.08044139	C=C(C)CC[OH2+]
36	89.09609146	CC(C)CC[OH2+]
37	73.06479133	C=CCC[OH2+]
38	47.04914126	CC[OH2+]
39	85.06479133	C=C(C)C=C[OH2+]
40	129.0910061	C=C(C)CCOC(=C)[OH2+]