MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00000085778

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

400

600

800

1000

1200

1400

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

400

600

800

1000

1200

1400

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00000085778
Compound Name	MLS001146883-01!
PI	Dorrestein
Data Collector	VP/LMS
CAS Number	N/A
Original Submitter	vphelan
Most Recent Revisor	vphelan
Library Quality	Bronze Spectrum
Smiles	CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]
InChI	N/A
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE:accession:CCMSLIB00000085778
Precursor M/Z	248.072
Exact Mass	247.063
Charge	1
Adduct	M+H
Ion Source	LC-ESI
Instrument	qTof
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-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
SPLASH Key	splash10-004i-4910000000-8c46b903514b344ac47c
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

Spectrum Annotations and Comments

Hits 1 ~ 1 out of 1

Go to

Select columns

Comment

Compound Name

PI

Adduct

Data_Collector

Precursor_MZ

user_id

Pubmed ID

Time

checked only

1

Comment

MLS001146883-01

Dorrestein

M+H

VP/LMS

248.072

vphelan

N/A

2014-05-31 16:00:37.0

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".