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GNPS Library Spectrum CCMSLIB00009952885

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	CCMSLIB00009952885
Compound Name	Suspect related to Massbank:AC000491 Fumonisin B3 (predicted molecular formula: C42H51N5O6) with delta m/z 15.995 (putative explanation: Ala->Ser substitution\|Oxidation or Hydroxylation\|Phe->Tyr substitution; atomic difference: 1O\|1O\|1O)
PI	Pieter Dorrestein
Data Collector	Wout Bittremieux
CAS Number	N/A
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Smiles	N/A
InChI	1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22+,23?,24?,25+,26-,27-,32+/m0/s1 + 15.995 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009952885
Precursor M/Z	722.396
Exact Mass	0.0
Charge	1
Adduct	[M+H]+
Ion Source	ESI
Instrument	Hybrid FT
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 Massbank:AC000491 Fumonisin B3 (predicted molecular formula: C42H51N5O6) with delta m/z 15.995 (putative explanation: Ala->Ser substitution\|Oxidation or Hydroxylation\|Phe->Tyr substitution; atomic difference: 1O\|1O\|1O)	Pieter Dorrestein	[M+H]+	Wout Bittremieux	722.396	mpanitchpakdi	N/A	2022-04-26 15:17:11.0

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