ACCESSION: MSBNK-Chubu_Univ-UT002913
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.36; 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$NAME: Phosphatidylethanolamine alkyl 16:0-22:6
CH$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 22.23 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-f7a06e6c3b6dca8fdbbb
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.18 1 [fa(22:6)-H-CO2]- 283.2425759951 -220 C21H31-
327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2-
420.10 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 -446 C21H43NO5P-
438.15 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -338 C21H45NO6P-
730.38 1 [PE(alkyl-16:0,22:6)-H-H2O]- 730.5175505911 -187 C43H73NO6P-
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
227.09 7.9 3
229.06 52.2 19
230.20 16.7 6
249.36 25.1 9
250.25 17.1 6
255.30 11.5 4
256.02 8.1 3
256.91 11.7 4
259.05 173.2 65
259.87 4.7 2
281.33 17.9 7
283.18 1508.0 563
284.09 172.9 65
303.07 1365.0 510
304.14 159.9 60
309.40 42.9 16
327.06 2556.3 955
328.07 282.5 106
328.70 14.5 5
377.01 81.8 31
419.21 18.5 7
420.10 438.8 164
420.76 9.9 4
421.36 8.7 3
436.24 40.9 15
438.15 2675.0 999
439.12 295.8 110
439.80 14.4 5
444.14 91.6 34
445.32 6.5 2
462.16 452.7 169
462.90 71.9 27
463.55 9.5 4
492.24 4.7 2
674.21 14.3 5
688.98 15.3 6
700.94 11.6 4
716.26 3.6 1
730.38 35.9 13
//
