Don't have an account? Register!

MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00012097024

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

125

150

175

200

225

250

275

300

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

125

150

175

200

225

250

275

300

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00012097024
Compound Name	Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: unknown / BUDDY: C19H38O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution\|Asp->Glu substitution\|Gly->Ala substitution\|Methylation\|Ser->Thr substitution\|Val->Leu/Ile substitution\|chain elongation; atomic difference: 1C,2H\|1C,2H\|1C,2H\|1C,2H\|1C,2H\|1C,2H\|1C,2H) [M-H2O+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/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) + 14.016 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012097024
Precursor M/Z	297.279
Exact Mass	0.0
Charge	1
Adduct	[M-H2O+H]+
Ion Source	ESI
Instrument	Orbitrap
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 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: unknown / BUDDY: C19H38O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution\|Asp->Glu substitution\|Gly->Ala substitution\|Methylation\|Ser->Thr substitution\|Val->Leu/Ile substitution\|chain elongation; atomic difference: 1C,2H\|1C,2H\|1C,2H\|1C,2H\|1C,2H\|1C,2H\|1C,2H) [M-H2O+H]+	Pieter Dorrestein	[M-H2O+H]+	Wout Bittremieux	297.279	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".