Don't have an account? Register!

MassIVE Datasets | Documentation | Forum | Contact

GNPS Library Spectrum CCMSLIB00009945140

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

200

400

600

800

1000

1200

1400

1600

1800

0%

10%

20%

30%

40%

50%

60%

70%

80%

90%

100%

Click and drag in the plot to zoom X: Y: Enable tooltip Plot mass error

200

400

600

800

1000

1200

1400

1600

1800

0.0

0.5

1.0

Th

Latest Library Spectrum Information

Spectrum ID	CCMSLIB00009945140
Compound Name	Suspect related to Cryptoporic acid E (predicted molecular formula: C37H67N6O13P) with delta m/z -14.016 (putative explanation: Ala->Gly substitution\|Gln->Asn substitution\|Glu->Asp substitution\|Leu/Ile->Val substitution\|Thr->Ser substitution; atomic difference: -1C,-2H\|-1C,-2H\|-1C,-2H\|-1C,-2H\|-1C,-2H)
PI	Pieter Dorrestein
Data Collector	Wout Bittremieux
CAS Number	N/A
Original Submitter	mpanitchpakdi
Most Recent Revisor	mpanitchpakdi
Smiles	N/A
InChI	InChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1 - 14.016 Da
Structure
NPAtlas/MIBiG
External Chemical Resources	View All External Resources
Metabolomics Spectrum Resolver	mzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009945140
Precursor M/Z	833.435
Exact Mass	0.0
Charge	1
Adduct	[M-H]-
Ion Source	LC-ESI
Instrument	qTof
Ion Mode	Negative
Spectrum Provenance Input File	Download Provenance File
Download Library Spectrum Peaks	Download Spectrum Peaks
Library Membership	PRIVATE-USER
SPLASH Key	null-null-null-null
Add Spectrum Tag

Spectrum Tags

	Type	Description	Database	URL	URL	Remove Tag
Datasets ID Hits 1 ~ 0 out of 0 Go to Select columns
checked only

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	Suspect related to Cryptoporic acid E (predicted molecular formula: C37H67N6O13P) with delta m/z -14.016 (putative explanation: Ala->Gly substitution\|Gln->Asn substitution\|Glu->Asp substitution\|Leu/Ile->Val substitution\|Thr->Ser substitution; atomic difference: -1C,-2H\|-1C,-2H\|-1C,-2H\|-1C,-2H\|-1C,-2H)	Pieter Dorrestein	[M-H]-	Wout Bittremieux	833.435	mpanitchpakdi	N/A	2022-04-26 15:17:11.0

Spectrum ID Ratings

Adding Spectrum Tags

Tag Type

Tag Description

Database

Database URL

Add Sample Type Detected Spectrum Tag

Sample Type Detected Level 1

Sample Type Detected Level 2

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".