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GNPS Library Spectrum CCMSLIB00012097023

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

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

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Latest Library Spectrum Information

Spectrum ID	CCMSLIB00012097023
Compound Name	Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C18H34O4 / BUDDY: C18H34O4) with delta m/z 13.979 (putative explanation: Thr->Asp substitution\|Tryptophan oxidation to oxolactone\|aldehyde and ketone modifications\|hydroxylation difference carboxylation\|proline oxidation to pyroglutamic acid\|Oxidation, epoxidation; atomic difference: -2H,1O\|-2H,1O\|-2H,1O\|-2H,1O\|-2H,1O\|1O,-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) + 13.979 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012097023
Precursor M/Z	297.242
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
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Spectrum Tags

	Type	Description	Database	URL	URL	Remove Tag
Datasets ID Hits 1 ~ 0 out of 0 Go to Select columns
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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: C18H34O4 / BUDDY: C18H34O4) with delta m/z 13.979 (putative explanation: Thr->Asp substitution\|Tryptophan oxidation to oxolactone\|aldehyde and ketone modifications\|hydroxylation difference carboxylation\|proline oxidation to pyroglutamic acid\|Oxidation, epoxidation; atomic difference: -2H,1O\|-2H,1O\|-2H,1O\|-2H,1O\|-2H,1O\|1O,-2H) [M-H2O+H]+	Pieter Dorrestein	[M-H2O+H]+	Wout Bittremieux	297.242	jzemlin	N/A	2023-11-17 08:44:34.0

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