CFM-ID: Results

Spectrum Prediction Input Parameters:

Parent Compound Structure (InChi Format)	InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Parent Compound Mass	106.0782503207
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/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

energy0
29.03857658	2.071485793	16	2.0715
67.05422664	2.082700309	26 33	1.9956 0.08706
79.05422664	23.00160867	15 23	22.033 0.96819
81.06987671	3.380089954	14 13 19	1.6588 1.1192 0.60203
107.0855268	59.82892905	0 37 17 32	52.288 5.0632 1.7203 0.75702
107.0855263207	59.82892905
energy1
39.02292652	4.209286617	9	4.2093
63.02292652	3.366053686	6	3.3661
65.03857658	5.218141865	5 4	4.5153 0.70288
77.03857658	3.712957929	28 25	2.119 1.5939
79.05422664	18.27515646	15 23	15.267 3.008
81.06987671	4.690083886	14 19 13	3.2105 1.2011 0.27845
91.05422664	9.066111735	1 2 12 18 7	4.749 2.1278 1.4584 0.44041 0.29062
105.0698767	2.989656206	29 38 35	2.2782 0.44365 0.26778
107.0855268	30.45501451	0 17 37 32	19.23 6.5617 3.172 1.4915
107.0855263207	30.45501451
energy2
39.02292652	16.36407144	9	16.364
51.02292652	6.141131068	21	6.1411
53.03857658	5.20736647	20	5.2074
65.03857658	23.09406766	5 4	17.6 5.4944
67.05422664	4.337215366	33 26	3.176 1.1613
77.03857658	4.236373629	25 28	2.3609 1.8755
79.05422664	14.96006133	15 23	9.409 5.551
91.05422664	6.285821202	1 2 12 7 18	1.883 1.6959 1.6566 0.99499 0.055315
107.0855263207	6.285821202

Fragments Generated

Structure	ID	Mass	SMILES
	0	107.0855268	[CH4+]Cc1ccccc1
	1	91.05422664	[CH+]=C1C=CC=CC1
	2	91.05422664	[CH+]=C(C=C)C=C=C
	3	75.02292652	C#CC(=[CH+])C#C
	4	65.03857658	C#CC(=[CH+])C
	5	65.03857658	C#CCC#[CH2+]
	6	63.02292652	[C+]#CCC#C
	7	91.05422664	[CH+]=C(C)C=C=C=C
	8	41.03857658	[CH2+]#CC
	9	39.02292652	[C+]#CC
	10	75.02292652	[C+]#CC=C=C=C
	11	89.03857658	C#CC#CC(=[CH+])C
	12	91.05422664	[CH2+]#CC=C=C=CC
	13	81.06987671	C1=C[CH2+]=CCC1
No Image	14	81.06987671	C=CCC=C=[CH3+]
	15	79.05422664	C#CCCC#[CH2+]
	16	29.03857658	C=[CH3+]
	17	107.0855268	C=C=CC(C#[CH2+])CC
	18	91.05422664	C#CC(C#[CH2+])C=C
	19	81.06987671	C=CC(C)C#[CH2+]
	20	53.03857658	C=CC#[CH2+]
	21	51.02292652	C#CC#[CH2+]
	22	55.05422664	[CH2+]#CCC
	23	79.05422664	C#CC(C)C#[CH2+]
	24	49.00727645	[C+]#CC#C
	25	77.03857658	C#CC(=C)C#[CH2+]
	26	67.05422664	C=CCC#[CH2+]
	27	43.05422664	CC=[CH3+]
	28	77.03857658	C#CC=CC#[CH2+]
	29	105.0698767	C#CCC(C#[CH2+])C=C
	30	89.03857658	[C+]#CC(C)=CC#C
	31	103.0542266	C#CCC(C#C)C#[CH2+]
	32	107.0855268	C=C=CCC(C)C#[CH2+]
	33	67.05422664	C=C(C)C#[CH2+]
	34	57.06987671	CCC=[CH3+]
	35	105.0698767	[CH2+]#CC(C)=CC#CC
	36	89.03857658	[CH2+]#CC#CC#CC
No Image	37	107.0855268	[CH2+]#CCCC=C=CC
	38	105.0698767	C=CC#CCCC#[CH2+]