MassBank Record: MSBNK-Chubu_Univ-UT001201
ACCESSION: MSBNK-Chubu_Univ-UT001201
RECORD_TITLE: Phosphatidylethanolamine lyso alkenyl 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 3.04; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
CH$NAME: Phosphatidylethanolamine lyso alkenyl 16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenylglycerophosphoethanolamines
CH$FORMULA: C21H44NO6P
CH$EXACT_MASS: 437.29062
CH$SMILES: CCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+
CH$LINK: INCHIKEY
LULXDGNUFGVYDS-BMRADRMJSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: liver
AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.08 min (in paper: 3 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
MS$FOCUSED_ION: PRECURSOR_M/Z 436.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-002b-0926000000-97f2f2d9fb0386b66dc8
PK$ANNOTATION: m/z num type mass error(ppm) formula
195.80 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -1210 C5H11NO5P-
239.29 1 [fa(alkenyl-16:0)-H]- 239.2374906172 219 C16H31O-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
139.79 52.0 153
195.80 339.8 999
206.83 8.2 24
239.29 98.6 290
331.72 14.9 44
350.84 5.4 16
353.40 13.6 40
354.07 5.6 16
354.69 5.9 17
375.03 164.4 483
376.12 51.6 152
393.22 20.6 61
//