ACCESSION: MSBNK-Chubu_Univ-UT001189
RECORD_TITLE: Phosphatidylethanolamine alkyl 20:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 39.85; 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$NAME: Phosphatidylethanolamine alkyl 20:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C47H84NO7P
CH$EXACT_MASS: 805.59854
CH$SMILES: P(OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(OCCN)(O)=O
CH$IUPAC: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-
CH$LINK: CAS
280135-74-2
CH$LINK: INCHIKEY
CQIPPLYYEQYRAX-JQIYMLLDSA-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$CHROMATOGRAPHY: RETENTION_TIME 39.92 min (in paper: 39.9 min)
AC$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 804.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0036-0036900200-b2218881b356717a8ebf
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.09 1 [fa(22:6)-H-CO2]- 283.2425759951 -538 C21H31-
327.17 1 [fa(22:6)-H]- 327.2324052393 -190 C22H31O2-
476.29 1 [lyso_PE(alkyl-20:0,-)-H2O]- 476.3504852628 -126 C25H51NO5P-
494.18 1 [lyso_PE(alkyl-20:0,-)]- 494.3610499491 -365 C25H53NO6P-
804.72 1 [PE(alkyl-20:0,22:6)-H]- 804.5907155342 161 C47H83NO7P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
241.60 7.2 21
251.57 7.3 21
283.09 174.3 507
285.20 12.3 36
286.33 34.4 100
327.17 140.4 409
328.22 38.0 111
329.24 222.8 648
330.12 7.2 21
431.00 18.9 55
433.22 7.2 21
473.98 15.7 46
476.29 33.6 98
492.08 68.7 200
493.11 13.4 39
494.18 343.3 999
495.31 62.2 181
517.94 12.3 36
639.51 8.9 26
640.48 9.7 28
680.56 6.7 19
721.53 13.4 39
722.44 7.8 23
729.29 16.8 49
730.16 57.0 166
743.33 12.3 36
744.49 19.7 57
785.56 40.8 119
804.72 6.7 19
//
