ACCESSION: MSBNK-Chubu_Univ-UT001866
RECORD_TITLE: Phosphatidylethanolamine 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.05; Exp: 2
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$NAME: Phosphatidylethanolamine 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H78NO8P
CH$EXACT_MASS: 767.54650
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30-
CH$LINK: INCHIKEY
VUDFSDNQOHMQTE-NQWSYULSSA-N
SP$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 26.91 min (in paper: 27.1 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$FOCUSED_ION: PRECURSOR_M/Z 766.73
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ue9-0049200000-32585b518f18ee975bc0
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.14 1 [fa(20:4)-H-CO2]- 259.2425759951 -395 C19H31-
283.08 1 [fa(18:0)-H]- 283.2637053677 -648 C18H35O2-
303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2-
462.13 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -363 C23H45NO6P-
480.08 1 [lyso_PE(18:0,-)]- 480.3090143786 -476 C23H47NO7P-
482.26 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -14 C25H41NO6P-
500.07 1 [lyso_PE(-,20:4)]- 500.2777142502 -414 C25H43NO7P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
218.92 309.0 1
246.93 77.3 1
255.07 244.0 1
258.10 400.6 2
259.14 17229.4 67
260.04 2347.8 9
266.97 238.5 1
283.08 111669.5 437
284.22 17237.9 68
285.03 220.7 1
287.09 208.4 1
301.20 194.9 1
303.08 255052.0 999
304.21 31540.9 124
406.13 164.9 1
439.05 611.8 2
462.13 2787.5 11
462.93 887.6 3
463.63 450.0 2
480.08 63271.4 248
481.11 10004.8 39
482.26 640.4 3
483.22 475.8 2
500.07 4472.2 18
501.23 1390.8 5
//
