ACCESSION: MSBNK-Chubu_Univ-UT001109
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 17.51; 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$NAME: Phosphatidylethanolamine 16:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 763.51520
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: CAS
202647-79-8
CH$LINK: INCHIKEY
MPWUZHVZZKSTPV-LGFBOSHVSA-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$CHROMATOGRAPHY: RETENTION_TIME 17.50 min (in paper: 17.5 min)
AC$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 762.73
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-056r-0097300000-2de4df72cfc48715cc94
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
283.05 1 [fa(22:6)-H-CO2]- 283.2425759951 -679 C21H31-
327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
434.19 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -177 C21H41NO6P-
452.05 1 [lyso_PE(16:0,-)]- 452.2777142502 -502 C21H43NO7P-
506.04 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -448 C27H41NO6P-
524.00 1 [lyso_PE(-,22:6)]- 524.2777142502 -529 C27H43NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
229.08 4619.0 29
248.96 1939.7 12
255.07 104810.6 660
255.98 11306.8 71
271.26 295.4 2
283.05 78082.7 492
284.10 8941.6 56
309.12 1094.9 7
325.24 371.7 2
327.08 158591.7 999
328.09 19854.7 125
378.08 259.5 2
434.19 2680.7 17
434.85 491.9 3
450.20 407.7 3
452.05 67080.2 423
453.13 10035.7 63
506.04 1779.6 11
524.00 5377.8 34
525.23 308.8 2
//
