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GNPS Library Spectrum CCMSLIB00012117289

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	CCMSLIB00012117289
Compound Name	Suspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C33H66NO4P) with delta m/z 15.958 (putative explanation: Leu/Ile->Glu substitution\|Val->Asp substitution\|Demethylation+carboxylation; atomic difference: -1C,-4H,2O\|-1C,-4H,2O\|2O,-1C,-4H) [M-H+CH3COOH]-
PI	Pieter Dorrestein
Data Collector	Wout Bittremieux
CAS Number	N/A
Original Submitter	jzemlin
Most Recent Revisor	jzemlin
Smiles	N/A
InChI	1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38) + 15.958 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012117289
Precursor M/Z	630.488
Exact Mass	0.0
Charge	1
Adduct	[M-H+CH3COOH]-
Ion Source	ESI
Instrument	qTof
Ion Mode	Negative
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 Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C33H66NO4P) with delta m/z 15.958 (putative explanation: Leu/Ile->Glu substitution\|Val->Asp substitution\|Demethylation+carboxylation; atomic difference: -1C,-4H,2O\|-1C,-4H,2O\|2O,-1C,-4H) [M-H+CH3COOH]-	Pieter Dorrestein	[M-H+CH3COOH]-	Wout Bittremieux	630.488	jzemlin	N/A	2023-11-17 08:44:34.0

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