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GNPS Library Spectrum CCMSLIB00003134516

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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Latest Library Spectrum Information

Spectrum ID	CCMSLIB00003134516
Compound Name	Spectral Match to Pentaerythritol tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) from NIST14
PI	Data from Michael Katze, Ralph Baric, Amy Sims, Katrina Waters, Dick Smith, and Thomas Metz
Data Collector	Data deposited by ThomasMetz
CAS Number	6683198
Original Submitter	mwang87
Most Recent Revisor	kimkami2
Library Quality	Bronze Spectrum
Smiles	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)COC(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
InChI	InChI=1S/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NIST14-MATCHES:accession:CCMSLIB00003134516
Precursor M/Z	1175.78
Exact Mass	1176.78
Charge	1
Adduct	M-H
Ion Source	ESI
Instrument	Ion Trap
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-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 ~ 2 out of 2 Go to Select columns
checked only
1	Comment	Spectral Match to Pentaerythritol tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) from NIST14	Data from Michael Katze, Ralph Baric, Amy Sims, Katrina Waters, Dick Smith, and Thomas Metz	M-H	Data deposited by ThomasMetz	1175.78	kimkami2	N/A	2021-03-20 18:27:06.0

2	Comment	Spectral Match to Pentaerythritol tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) from NIST14	Data from Michael Katze, Ralph Baric, Amy Sims, Katrina Waters, Dick Smith, and Thomas Metz	M-H	Data deposited by ThomasMetz	1175.78	mwang87	N/A	2017-07-18 12:58:21.0

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