Don't have an account? Register!

MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00009932080

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

200

300

400

500

600

700

800

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

200

300

400

500

600

700

800

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00009932080
Compound Name	Suspect related to 14-Dehydroandrographolide (predicted molecular formula: unknown) with delta m/z -48.0 (putative explanation: Phe->Val substitution; atomic difference: -4C)
PI	Pieter Dorrestein
Data Collector	Wout Bittremieux
CAS Number	N/A
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Smiles	N/A
InChI	InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16?,17-,19+,20+/m1/s1 - 48.000 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009932080
Precursor M/Z	237.181
Exact Mass	0.0
Charge	1
Adduct	[M-CH4O2+H]+
Ion Source	ESI
Instrument	Orbitrap
Ion Mode	Positive
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	PRIVATE-USER
SPLASH Key	null-null-null-null
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 ~ 1 out of 1 Go to Select columns
checked only
1	Comment	Suspect related to 14-Dehydroandrographolide (predicted molecular formula: unknown) with delta m/z -48.0 (putative explanation: Phe->Val substitution; atomic difference: -4C)	Pieter Dorrestein	[M-CH4O2+H]+	Wout Bittremieux	237.181	mpanitchpakdi	N/A	2022-04-26 15:17:11.0

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".