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GNPS Library Spectrum CCMSLIB00001058263

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⁺
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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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Latest Library Spectrum Information

Spectrum ID	CCMSLIB00001058263
Compound Name	Pesticide3_Iprovalicarb Isomer 1*_C18H28N2O3_Isopropyl [(2S)-3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxo-2-butanyl]carbamate
PI	Dorrestein/Touboul
Data Collector	lfnothias
Pubmed	n/a
CAS Number	140923-17-7
Original Submitter	mwang87
Most Recent Revisor	mwang87
Library Quality	Gold Spectrum
Smiles	CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
InChI	InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058263
Precursor M/Z	343.199
Exact Mass	320.21
Charge	1
Adduct	M+Na
Ion Source	LC-ESI
Instrument	Q-Exactive Plus Orbitrap Res 14k
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-COLLECTIONS-PESTICIDES-POSITIVE
SPLASH Key	null-null-null-null
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Spectrum Tags

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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	Pesticide3_Iprovalicarb Isomer 1*_C18H28N2O3_Isopropyl [(2S)-3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxo-2-butanyl]carbamate	Dorrestein/Touboul	M+Na	lfnothias	343.199	mwang87	n/a	2017-03-21 12:10:26.0

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