Name: N-Oleoyl-Phenylalanine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
Published: 2017-10-27
License: https://creativecommons.org/licenses/by/4.0/

N-Oleoyl-Phenylalanine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+


Names	N-Oleoyl-Phenylalanine N-oleoyl phenylalanine (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid
Classes	N/A Metabolomics Standard
SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI	InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/b10-9-/t25-/m0/s1
SPLASH	splash10-001i-0000900000-1fc0c5a973edb90fc0ff

Formula:

C₂₇H₄₃NO₃

Mass:

429.3243

Spectrum

10/10

mz	Intensity	Rel. Int.


120.0812	960.0	5
166.0857	17828.0	97
167.0899	954.0	5
361.1983	192.0	1
384.3267	1614.0	8
385.3318	380.0	2
412.3221	1346.0	7
413.3223	266.0	1
429.3198	348.0	1
430.3320	183580.0	999

Acquisition

Parameter	Value


Instrument	maXis plus UHR-ToF-MS, Bruker Daltonics
Instrument Type	LC-ESI-QTOF
MS Type	MS2
Ion Mode	POSITIVE
Ionization	ESI
Fragmentation Mode	CID
Collision Energy	10

Links

Database	Identifier


CHEBI	134021
LIPIDMAPS	LMFA08020092
PUBCHEM	CID:52922059
INCHIKEY	UWKNPULCJWBBDD-JRUKXMRZSA-N
CHEMSPIDER	58827530

Further Information


Authors	BGC, Helmholtz Zentrum Muenchen
Publication	N/A
License	CC BY
Copyright	N/A
Date (created)	2017-10-27 00:00:00 +0000 +0000
Date (modified)	2017-10-27 00:00:00 +0000 +0000