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GNPS Library Spectrum CCMSLIB00000072257

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	CCMSLIB00000072257
Compound Name	Surfactin
PI	Dorrestein
Data Collector	J Watrous
CAS Number	N/A
Original Submitter	jdwatrou
Most Recent Revisor	zhz077
Library Quality	Bronze Spectrum
Smiles	[H][C@@]1(CCC(O)=O)NC(=O)CC(CCCCCCCCCCC)OC(=O)[C@]([H])(CC(C)C)NC(=O)[C@@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)NC1=O)C(C)C
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
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000072257
Precursor M/Z	1008.67
Exact Mass	0.0
Charge	1
Adduct	M+H
Ion Source	DI-ESI
Instrument	Hybrid FT
Ion Mode	Positive
Provenance LCMS File Viewer	View Provenance Full LCMS File
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	GNPS-LIBRARY
SPLASH Key	splash10-000f-0000138389-db4a42f5a01b8df9c1fa
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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
checked only

Spectrum Annotation History

	Comment	Compound Name	PI	Adduct	Data_Collector	Precursor_MZ	user_id	Pubmed ID	Time
Spectrum Annotations and Comments Hits 1 ~ 3 out of 3 Go to Select columns
checked only
1	Comment	Surfactin	Dorrestein	M+H	J Watrous	1008.67	zhz077	N/A	2019-07-23 10:41:41.0

2	Comment	Surfactin	Dorrestein	M+H	J Watrous	0.0	zhz077	N/A	2019-07-22 14:03:39.0

3	Comment	Surfactin	Dorrestein	M+H	J Watrous	1008.67	jdwatrou	N/A	2014-03-21 14:59:54.0

Spectrum ID Ratings

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