ACCESSION: MSBNK-Chubu_Univ-UT002185
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.36; Exp: 2
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 22.73 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: splash10-004r-0039700000-115f97aa484ade4bf8d7
PK$ANNOTATION: m/z num type mass error(ppm) formula
241.03 1 [fa(alkyl-16:0)-H]- 241.2531406814 -924 C16H33O-
283.11 1 [fa(22:6)-H-CO2]- 283.2425759951 -467 C21H31-
327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
420.15 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 -327 C21H43NO5P-
438.19 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -246 C21H45NO6P-
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
221.39 7.3 3
229.05 47.6 21
235.40 11.4 5
241.03 5.1 2
245.28 10.7 5
249.07 36.6 16
250.34 30.4 13
258.85 23.1 10
259.61 13.2 6
270.99 4.0 2
281.24 8.3 4
283.11 1571.9 694
284.14 64.6 29
285.21 121.4 54
286.16 30.2 13
303.06 467.5 206
304.31 46.8 21
309.37 23.4 10
311.25 6.5 3
325.20 13.2 6
327.08 2175.1 961
328.21 301.7 133
329.08 1237.2 546
330.17 167.7 74
375.25 15.2 7
377.16 82.4 36
418.32 98.8 44
419.20 31.9 14
420.15 337.0 149
421.39 28.7 13
436.12 383.0 169
437.16 49.8 22
438.19 2262.2 999
439.10 261.3 115
444.21 31.2 14
462.08 130.2 57
463.25 18.5 8
482.08 11.8 5
528.29 9.6 4
673.14 8.4 4
674.08 107.2 47
709.49 6.8 3
715.36 8.1 4
//
