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GNPS Library Spectrum CCMSLIB00003134503

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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Latest Library Spectrum Information

Spectrum ID	CCMSLIB00003134503
Compound Name	Spectral Match to Chlorogenic acid from NIST14
PI	Data from Pieter Dorrestein;Ajit Jadhav
Data Collector	Data deposited by lfnothias
CAS Number	327979
Original Submitter	mwang87
Most Recent Revisor	kimkami2
Library Quality	Bronze Spectrum
Smiles	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:GNPS-NIST14-MATCHES:accession:CCMSLIB00003134503
Precursor M/Z	355.1
Exact Mass	354.095
Charge	1
Adduct	M+H
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 Chlorogenic acid from NIST14	Data from Pieter Dorrestein;Ajit Jadhav	M+H	Data deposited by lfnothias	355.1	kimkami2	N/A	2021-03-20 18:26:04.0

2	Comment	Spectral Match to Chlorogenic acid from NIST14	Data from Pieter Dorrestein;Ajit Jadhav	M+H	Data deposited by lfnothias	355.1	kimkami2	N/A	2021-03-19 20:48:42.0

3	Comment	Spectral Match to Chlorogenic acid from NIST14	Data from Pieter Dorrestein;Ajit Jadhav	M+H	Data deposited by lfnothias	355.1	mwang87	N/A	2017-07-18 12:58:21.0

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Note: This is a spectrum tag that specifically describes the samples this molecules have been observed. The tag type will be listed by default as "Sample Type Detected".