ACCESSION: MSBNK-Chubu_Univ-UT001445
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.36; 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$NAME: Phosphatidylethanolamine alkyl 16:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H76NO7P
CH$EXACT_MASS: 749.53594
CH$SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-
CH$LINK: INCHIKEY
JJMPYAHUHHQAJB-YKPVOZFUSA-N
SP$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 22.12 min (in paper: 22.4 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$FOCUSED_ION: PRECURSOR_M/Z 748.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-003i-0049800000-3af6ebea8528a3dd0424
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.11 1 [fa(22:6)-H-CO2]- 283.2425759951 -467 C21H31-
327.09 1 [fa(22:6)-H]- 327.2324052393 -434 C22H31O2-
420.27 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 -42 C21H43NO5P-
438.12 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -406 C21H45NO6P-
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
215.21 6.7 3
229.13 79.6 35
233.30 8.9 4
249.22 12.3 5
254.83 7.3 3
259.14 189.1 84
265.16 10.8 5
281.10 7.3 3
283.11 1288.4 570
284.08 195.2 86
285.72 14.1 6
301.20 27.6 12
303.08 1193.8 528
304.05 154.9 69
327.09 2183.5 966
328.19 221.4 98
329.16 17.7 8
331.17 18.7 8
377.05 50.3 22
378.22 13.0 6
420.27 262.3 116
421.37 17.2 8
433.90 7.3 3
436.20 12.2 5
438.12 2257.6 999
439.21 299.7 133
444.15 41.7 18
444.88 12.9 6
462.19 597.8 265
463.38 107.7 48
491.03 9.4 4
552.96 9.0 4
688.67 21.6 10
689.75 7.3 3
716.23 9.9 4
//
