ACCESSION: MSBNK-Chubu_Univ-UT002831
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.35; Exp: 3
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$NAME: Phosphatidylethanolamine 16:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H72NO8P
CH$EXACT_MASS: 737.49955
CH$SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28-
CH$LINK: INCHIKEY
QLFZCNOCZYRVAU-JPOVHVJASA-N
SP$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$SAMPLE: brain
AC$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 15.25 min (in paper: 15.4 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$FOCUSED_ION: PRECURSOR_M/Z 736.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0zfr-0069401000-e7de8c59bc7b597a8a02
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.01 1 [fa(16:0)-H]- 255.2324052393 -870 C16H31O2-
257.47 1 [fa(20:5)-H-CO2]- 257.2269259309 945 C19H29-
301.11 1 [fa(20:5)-H]- 301.2167551751 -353 C20H29O2-
434.30 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 76 C21H41NO6P-
452.43 1 [lyso_PE(16:0,-)]- 452.2777142502 337 C21H43NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
253.00 7.4 43
255.01 105.3 614
256.85 21.0 123
257.47 14.7 86
301.11 171.2 999
302.15 12.5 73
322.77 25.7 150
434.30 9.1 53
437.22 8.0 47
452.43 77.3 451
453.28 9.0 53
481.27 9.1 53
530.10 12.1 71
655.52 11.4 67
676.55 24.4 142
715.49 10.8 63
//
