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GNPS Library Spectrum CCMSLIB00009945142

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	CCMSLIB00009945142
Compound Name	Suspect related to Cryptoporic acid E (predicted molecular formula: C45H66O16) 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)
PI	Pieter Dorrestein
Data Collector	Wout Bittremieux
CAS Number	N/A
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Smiles	N/A
InChI	InChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1 + 13.979 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009945142
Precursor M/Z	861.428
Exact Mass	0.0
Charge	1
Adduct	[M-H]-
Ion Source	LC-ESI
Instrument	qTof
Ion Mode	Negative
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 Cryptoporic acid E (predicted molecular formula: C45H66O16) 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)	Pieter Dorrestein	[M-H]-	Wout Bittremieux	861.428	mpanitchpakdi	N/A	2022-04-26 15:17:11.0

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