ACCESSION: MSBNK-Chubu_Univ-UT002836
RECORD_TITLE: Phosphatidylethanolamine 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.79; 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$NAME: Phosphatidylethanolamine 16:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H72NO8P
CH$EXACT_MASS: 737.49955
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$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/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28-
CH$LINK: INCHIKEY
TUAWQIYXFSBSNQ-RQDZWXAXSA-N
SP$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 12.73 min (in paper: 12.8 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: splash10-0udi-0059200000-588d0508ac37eff0fb07
PK$ANNOTATION: m/z num type mass error(ppm) formula
253.01 1 [fa(16:1)-H]- 253.2167551751 -816 C16H29O2-
259.26 1 [fa(20:4)-H-CO2]- 259.2425759951 67 C19H31-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
432.13 1 [lyso_PE(16:1,-)-H2O]- 432.2514994997 -280 C21H39NO6P-
450.03 1 [lyso_PE(16:1,-)]- 450.262064186 -514 C21H41NO7P-
500.23 1 [lyso_PE(-,20:4)]- 500.2777142502 -94 C25H43NO7P-
736.34 1 [PE(16:1,20:4)-H]- 736.4917297711 -205 C41H71NO8P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
253.01 337.4 461
254.26 57.5 79
259.26 58.3 80
264.70 5.5 8
274.98 16.9 23
281.04 30.4 42
303.09 730.6 999
304.05 103.1 141
432.13 24.3 33
450.03 146.4 200
450.69 26.0 36
500.23 12.4 17
552.37 8.3 11
553.95 10.7 15
651.55 8.9 12
662.37 17.9 24
690.24 9.4 13
736.34 12.8 18
//
