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GNPS Library Spectrum CCMSLIB00012103577

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	CCMSLIB00012103577
Compound Name	Suspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C25H40O) with delta m/z -42.047 (putative explanation: Deisopropylation, depropylation, dealkylation\|Leu/Ile->Ala substitution\|Val->Gly substitution; atomic difference: -3C,-6H\|-3C,-6H\|-3C,-6H) [M-C6H14O+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/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 - 42.047 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012103577
Precursor M/Z	255.211
Exact Mass	0.0
Charge	1
Adduct	[M-C6H14O+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 Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C25H40O) with delta m/z -42.047 (putative explanation: Deisopropylation, depropylation, dealkylation\|Leu/Ile->Ala substitution\|Val->Gly substitution; atomic difference: -3C,-6H\|-3C,-6H\|-3C,-6H) [M-C6H14O+H]+	Pieter Dorrestein	[M-C6H14O+H]+	Wout Bittremieux	255.211	jzemlin	N/A	2023-11-17 08:44:34.0

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