Don't have an account? Register!

MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00012127041

Ions:

a 1⁺ 2⁺ 3⁺
b 1⁺ 2⁺ 3⁺
c 1⁺ 2⁺ 3⁺
x 1⁺ 2⁺ 3⁺
y 1⁺ 2⁺ 3⁺
z 1⁺ 2⁺ 3⁺
[Deselect All]

Neutral Loss:

NH₃ (*)
H₂O (o)
H₃PO₄ (p)

Immonium ions
Reporter ions

Mass Type:
Mono Avg

Mass Tol:
Th ppm

Peak Assignment:
Most Intense
Nearest Match
Peak Detect

Peak Labels:
Ionm/z
None

Width: 935

Height: 600

100

150

200

250

300

350

400

450

0%

10%

20%

30%

40%

50%

60%

70%

80%

90%

100%

Click and drag in the plot to zoom X: Y: Enable tooltip Plot mass error

100

150

200

250

300

350

400

450

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00012127041
Compound Name	Suspect related to N-Tetradecanoyl-DL-homoserine lactone (predicted molecular formula SIRIUS: unknown / BUDDY: C20H37NO3) with delta m/z 28.031 (putative explanation: Acetaldehyde +28\|Ala->Val substitution\|Cys->Met substitution\|Ethylation\|di-Methylation; atomic difference: 2C,4H\|2C,4H\|2C,4H\|2C,4H\|2C,4H) [M-C4H7O2N+H]+
PI	Pieter Dorrestein
Data Collector	Wout Bittremieux
CAS Number	N/A
Original Submitter	jzemlin
Most Recent Revisor	jzemlin
Smiles	N/A
InChI	InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20) + 28.031 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012127041
Precursor M/Z	239.236
Exact Mass	0.0
Charge	1
Adduct	[M-C4H7O2N+H]+
Ion Source	ESI
Instrument	Hybrid FT
Ion Mode	Positive
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	GNPS-SUSPECTLIST
SPLASH Key	null-null-null-null
Add Spectrum Tag

Spectrum Tags

	Type	Description	Database	URL	URL	Remove Tag
Datasets ID Hits 1 ~ 0 out of 0 Go to Select columns
checked only

Spectrum Annotation History

	Comment	Compound Name	PI	Adduct	Data_Collector	Precursor_MZ	user_id	Pubmed ID	Time
Spectrum Annotations and Comments Hits 1 ~ 1 out of 1 Go to Select columns
checked only
1	Comment	Suspect related to N-Tetradecanoyl-DL-homoserine lactone (predicted molecular formula SIRIUS: unknown / BUDDY: C20H37NO3) with delta m/z 28.031 (putative explanation: Acetaldehyde +28\|Ala->Val substitution\|Cys->Met substitution\|Ethylation\|di-Methylation; atomic difference: 2C,4H\|2C,4H\|2C,4H\|2C,4H\|2C,4H) [M-C4H7O2N+H]+	Pieter Dorrestein	[M-C4H7O2N+H]+	Wout Bittremieux	239.236	jzemlin	N/A	2023-11-17 08:44:34.0

Spectrum ID Ratings

Adding Spectrum Tags

Tag Type

Tag Description

Database

Database URL

Add Sample Type Detected Spectrum Tag

Sample Type Detected Level 1

Sample Type Detected Level 2

Note: This is a spectrum tag that specifically describes the samples this molecules have been observed. The tag type will be listed by default as "Sample Type Detected".