MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00006675774

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

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

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00006675774
Compound Name	3_4_hydroxyPhenyl_PropionicAcid
PI	Ulaszewska
Data Collector	Marynka Ulaszewska
Pubmed	10394.0
CAS Number	501-97-3
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Library Quality	Gold Spectrum
Smiles	C1=CC(=CC=C1CCC(=O)O)O
InChI	InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675774
Precursor M/Z	353.101
Exact Mass	166.063
Charge	-1
Adduct	2M-2H+Na
Ion Source	ESI
Instrument	Orbitrap
Ion Mode	Negative
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-NUTRI-METAB-FEM-NEG
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	3_4_hydroxyPhenyl_PropionicAcid	Ulaszewska	2M-2H+Na	Marynka Ulaszewska	353.101	mpanitchpakdi	10394.0	2021-07-09 09:18:59.0

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".