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GNPS Library Spectrum CCMSLIB00006564158

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	CCMSLIB00006564158
Compound Name	pachymic acid
PI	BMDMS-NP
Data Collector	BMDMS-NP
CAS Number	N/A
Original Submitter	mwang87
Most Recent Revisor	mwang87
Library Quality	Gold Spectrum
Smiles	O=C(OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CC(O)C(C(C(=O)O)CCC(=C)C(C)C)C4(C)CC3)C)C
InChI	InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:BMDMS-NP:accession:CCMSLIB00006564158
Precursor M/Z	529.39
Exact Mass	528.381
Charge	1
Adduct	[M+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	BMDMS-NP
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	pachymic acid	BMDMS-NP	[M+H]+	BMDMS-NP	529.39	mwang87	N/A	2021-05-21 10:24:01.0

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