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GNPS Library Spectrum CCMSLIB00012161320

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	CCMSLIB00012161320
Compound Name	Suspect related to Surfactin (predicted molecular formula SIRIUS: C55H89N7O11 / BUDDY: C52H97NO18) with delta m/z 16.01 (putative explanation: Asp->Met substitution; atomic difference: 1C,4H,-2O,1S) [M+Na]+
PI	Pieter Dorrestein
Data Collector	Wout Bittremieux
CAS Number	N/A
Original Submitter	jzemlin
Most Recent Revisor	jzemlin
Smiles	N/A
InChI	InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-35-28-42(60)53-36(22-23-43(61)62)46(65)54-37(24-30(2)3)47(66)56-39(26-32(6)7)50(69)59-45(34(10)11)51(70)57-40(29-44(63)64)49(68)55-38(25-31(4)5)48(67)58-41(27-33(8)9)52(71)72-35/h30-41,45H,12-29H2,1-11H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35?,36-,37-,38+,39+,40-,41-,45-/m0/s1 + 16.010 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012161320
Precursor M/Z	1046.66
Exact Mass	0.0
Charge	1
Adduct	[M+Na]+
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	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 Surfactin (predicted molecular formula SIRIUS: C55H89N7O11 / BUDDY: C52H97NO18) with delta m/z 16.01 (putative explanation: Asp->Met substitution; atomic difference: 1C,4H,-2O,1S) [M+Na]+	Pieter Dorrestein	[M+Na]+	Wout Bittremieux	1046.66	jzemlin	N/A	2023-11-17 08:44:34.0

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