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GNPS Library Spectrum CCMSLIB00003134504

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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Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00003134504
Compound Name	Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14
PI	Data from Wolfender/Litaudon
Data Collector	Data deposited by pmallard
CAS Number	31499726
Original Submitter	mwang87
Most Recent Revisor	kimkami2
Library Quality	Bronze Spectrum
Smiles	CC1=CCCC(C1CCC(=O)C)(C)C
InChI	InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NIST14-MATCHES:accession:CCMSLIB00003134504
Precursor M/Z	177.164
Exact Mass	194.167
Charge	1
Adduct	M+H-H2O
Ion Source	ESI
Instrument	qTof
Ion Mode	Positive
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-NIST14-MATCHES
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 ~ 3 out of 3 Go to Select columns
checked only
1	Comment	Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14	Data from Wolfender/Litaudon	M+H-H2O	Data deposited by pmallard	177.164	kimkami2	N/A	2021-03-20 18:26:10.0

2	Comment	Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14	Data from Wolfender/Litaudon	M+H-H2O	Data deposited by pmallard	177.164	kimkami2	N/A	2021-03-19 20:48:42.0

3	Comment	Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14	Data from Wolfender/Litaudon	M+H-H2O	Data deposited by pmallard	177.164	mwang87	N/A	2017-07-18 12:57:57.0

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