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GNPS Library Spectrum CCMSLIB00006675770

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

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Click and drag in the plot to zoom X: Y: Enable tooltip Plot mass error

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Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00006675770
Compound Name	3_3_MethoxyPhenyl_propionicAcid
PI	Ulaszewska
Data Collector	Marynka Ulaszewska
Pubmed	66336.0
CAS Number	10516-71-9
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Library Quality	Gold Spectrum
Smiles	COC1=CC=CC(=C1)CCC(=O)O
InChI	InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NUTRI-METAB-FEM-NEG:accession:CCMSLIB00006675770
Precursor M/Z	179.071
Exact Mass	180.079
Charge	-1
Adduct	M-H
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
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Spectrum Tags

	Type	Description	Database	URL	URL	Remove Tag
Datasets ID Hits 1 ~ 0 out of 0 Go to Select columns
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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_3_MethoxyPhenyl_propionicAcid	Ulaszewska	M-H	Marynka Ulaszewska	179.071	mpanitchpakdi	66336.0	2021-07-09 09:18:59.0

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