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GNPS Library Spectrum CCMSLIB00009946333

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	CCMSLIB00009946333
Compound Name	Suspect related to Dinactin (NCGC00384729-01_C42H68O12) (predicted molecular formula: C43H66N6O7) 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)
PI	Pieter Dorrestein
Data Collector	Wout Bittremieux
CAS Number	N/A
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Smiles	N/A
InChI	InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+/m0/s1 + 14.016 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009946333
Precursor M/Z	779.495
Exact Mass	0.0
Charge	1
Adduct	[M+H]+
Ion Source	LC-ESI
Instrument	qTof
Ion Mode	Positive
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	PRIVATE-USER
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 Dinactin (NCGC00384729-01_C42H68O12) (predicted molecular formula: C43H66N6O7) 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)	Pieter Dorrestein	[M+H]+	Wout Bittremieux	779.495	mpanitchpakdi	N/A	2022-04-26 15:17:11.0

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