Don't have an account? Register!

MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00000001555

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

200

250

300

350

400

450

500

550

600

650

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

200

250

300

350

400

450

500

550

600

650

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00000001555
Compound Name	Hectochlorin
PI	Gerwick
Data Collector	PAVL
CAS Number	N/A
Original Submitter	mwang87
Most Recent Revisor	lfnothias
Library Quality	Gold Spectrum
Smiles	C[C@H]1[C@H](CCCC(C)(Cl)Cl)OC(=O)C2=CSC(=N2)[C@@H](OC(C)=O)C(C)(C)OC(=O)C2=CSC(=N2)[C@@H](OC1=O)C(C)(C)O
InChI	InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000001555
Precursor M/Z	665.115
Exact Mass	0.0
Charge	0
Adduct	M+H
Ion Source	LC-ESI
Instrument	Hybrid FT
Ion Mode	Positive
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	GNPS-LIBRARY
SPLASH Key	splash10-0a4i-0000119000-892ef4a5bb7426225e82
Update Annotation
Add Spectrum Tag

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 ~ 4 out of 4 Go to Select columns
checked only
1	Comment	Hectochlorin	Gerwick	M+H	PAVL	665.115	lfnothias	N/A	2019-11-04 11:36:40.0

2	Comment	Hectochlorin	Gerwick	M+H	PAVL	665.0	zhz077	N/A	2019-07-23 10:41:12.0

3	Comment	Hectochlorin	Gerwick	M+H	PAVL	0.0	zhz077	N/A	2019-07-22 13:57:11.0

4	Comment	Hectochlorin	Gerwick	M+H	PAVL	665.0	mwang87	N/A	2014-02-04 17:56:43.0

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".