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GNPS Library Spectrum CCMSLIB00012140956

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	CCMSLIB00012140956
Compound Name	Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: unknown / BUDDY: C71H112O18) with delta m/z -14.016 (putative explanation: Ala->Gly substitution\|Gln->Asn substitution\|Glu->Asp substitution\|Leu/Ile->Val substitution\|Thr->Ser substitution; atomic difference: -1C,-2H\|-1C,-2H\|-1C,-2H\|-1C,-2H\|-1C,-2H) [M+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/C62H110N10O17/c1-15-17-18-19-20-21-22-23-40(75)30-48(76)63-42(26-33(3)4)54(80)64-41(24-25-49(77)78)53(79)72-52-39(14)89-62(88)50(37(11)12)70-59(85)47(32-74)69-56(82)44(28-35(7)8)65-55(81)43(27-34(5)6)66-58(84)46(31-73)68-57(83)45(29-36(9)10)67-60(86)51(38(13)16-2)71-61(52)87/h33-47,50-52,73-75H,15-32H2,1-14H3,(H,63,76)(H,64,80)(H,65,81)(H,66,84)(H,67,86)(H,68,83)(H,69,82)(H,70,85)(H,71,87)(H,72,79)(H,77,78) - 14.016 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012140956
Precursor M/Z	1253.79
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	GNPS-SUSPECTLIST
SPLASH Key	null-null-null-null
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Spectrum Tags

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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 Putative orfamide C (predicted molecular formula SIRIUS: unknown / BUDDY: C71H112O18) with delta m/z -14.016 (putative explanation: Ala->Gly substitution\|Gln->Asn substitution\|Glu->Asp substitution\|Leu/Ile->Val substitution\|Thr->Ser substitution; atomic difference: -1C,-2H\|-1C,-2H\|-1C,-2H\|-1C,-2H\|-1C,-2H) [M+H]+	Pieter Dorrestein	[M+H]+	Wout Bittremieux	1253.79	jzemlin	N/A	2023-11-17 08:44:34.0

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