MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00000001563

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

100

150

200

250

300

350

400

450

500

550

600

650

700

750

0%

10%

20%

30%

40%

50%

60%

70%

80%

90%

100%

Click and drag in the plot to zoom X: Y: Enable tooltip Plot mass error

100

150

200

250

300

350

400

450

500

550

600

650

700

750

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00000001563
Compound Name	Exumolide A
PI	Fenical-Jensen-Moore
Data Collector	Max
CAS Number	N/A
Original Submitter	mwang87
Most Recent Revisor	zhz077
Library Quality	Gold Spectrum
Smiles	CC(C)C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChI	InChI=1S/C41H55N5O7/c1-26(2)22-34-37(48)42-30(24-28-14-8-6-9-15-28)36(47)43-31(25-29-16-10-7-11-17-29)38(49)46-21-13-19-33(46)41(52)53-35(23-27(3)4)40(51)45-20-12-18-32(45)39(50)44(34)5/h6-11,14-17,26-27,30-35H,12-13,18-25H2,1-5H3,(H,42,48)(H,43,47)/t30-,31-,32-,33-,34-,35-/m0/s1
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000001563
Precursor M/Z	730.418
Exact Mass	729.41
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-LIBRARY
SPLASH Key	splash10-000x-0942000200-ddca7bceb456ef88aaff
Update Annotation
Add Spectrum Tag

Spectrum Tags

	Type	Description	Database	URL	URL
Datasets ID Hits 1 ~ 9 out of 9 Go to Select columns
checked only
1	Chemical Family	hexadepsipeptides	Science Direct	https://www.sciencedirect.com/science/article/pii/S0040403998002883	linkout
2	Chemical Family	Peptide	Science Direct	https://www.sciencedirect.com/science/article/pii/S0040403998002883	linkout
3	Source Environment	Scytalidium	Science Direct	https://www.sciencedirect.com/science/article/pii/S0040403998002883	linkout
4	Source Environment	Marine Fungas	Science Direct	https://www.sciencedirect.com/science/article/pii/S0040403998002883	linkout
5	Source Environment	Fungas	Science Direct	https://www.sciencedirect.com/science/article/pii/S0040403998002883	linkout
6	Chemical Family	Cyclic Hexadepsipeptides	Science Direct	https://www.sciencedirect.com/science/article/pii/S0040403998002883	linkout
7	Source Environment	Fungi	Science Direct	https://www.sciencedirect.com/science/article/pii/S0040403998002883	linkout
8	Chemical Family	Cyclic Depsipeptides	Science Direct	https://www.sciencedirect.com/science/article/pii/S0040403998002883	linkout
9	Chemical Family	Depsipeptides	Science Direct	https://www.sciencedirect.com/science/article/pii/S0040403998002883	linkout

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	Exumolide A	Fenical-Jensen-Moore	M+H	Max	730.418	zhz077	N/A	2019-07-23 10:41:12.0

2	Comment	Exumolide A	Fenical-Jensen-Moore	M+H	Max	0.0	zhz077	N/A	2019-07-22 14:37:13.0

3	Comment	Exumolide A	Fenical-Jensen-Moore	M+H	Max	730.418	mwang87	N/A	2014-02-04 17:56:31.0

Spectrum ID Ratings

Adding Spectrum Tags

Tag Type

Tag Description

Database

Database URL

Add Sample Type Detected Spectrum Tag

Sample Type Detected Level 1

Sample Type Detected Level 2

Note: This is a spectrum tag that specifically describes the samples this molecules have been observed. The tag type will be listed by default as "Sample Type Detected".