MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00010007704

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

60

65

70

75

80

85

90

95

100

105

110

115

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

60

65

70

75

80

85

90

95

100

105

110

115

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00010007704
Compound Name	betaine
PI	Sang Hee SHIM Kyo Bin Kang
Data Collector	Eunah JEONG Seungju SON
CAS Number	107-43-7
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Library Quality	Gold Spectrum
Smiles	C[N+](C)(C)CC(=O)[O-]
InChI	"1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3"
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007704
Precursor M/Z	118.085
Exact Mass	117.079
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-SAM-SIK-KANG-LEGACY-LIBRARY
SPLASH Key	null-null-null-null
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 ~ 1 out of 1 Go to Select columns
checked only
1	Comment	betaine	Sang Hee SHIM Kyo Bin Kang	M+H	Eunah JEONG Seungju SON	118.085	mpanitchpakdi	N/A	2022-05-13 11:03:45.0

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".