ACCESSION: MSBNK-Chubu_Univ-UT002626
RECORD_TITLE: Phosphatidylethanolamine 20:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.57; 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$NAME: Phosphatidylethanolamine 20:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C47H82NO8P
CH$EXACT_MASS: 819.57781
CH$SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)CC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O
CH$IUPAC: InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-
CH$LINK: INCHIKEY
WIFLVHIKWGINAQ-ZVJYVBFZSA-N
SP$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 33.78 min (in paper: 33.6 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$FOCUSED_ION: PRECURSOR_M/Z 818.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-08i0-0029030000-c3f08366bffe773dc9e6
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.10 1 [fa(22:6)-H-CO2]- 283.2425759951 -502 C21H31-
311.14 1 [fa(20:0)-H]- 311.2950054961 -497 C20H39O2-
327.07 1 [fa(22:6)-H]- 327.2324052393 -495 C22H31O2-
490.51 1 [lyso_PE(20:0,-)-H2O]- 490.3297498207 368 C25H49NO6P-
508.06 1 [lyso_PE(20:0,-)]- 508.340314507 -550 C25H51NO7P-
524.10 1 [lyso_PE(-,22:6)]- 524.2777142502 -338 C27H43NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
255.18 6.0 4
257.04 12.3 9
283.10 697.6 496
284.27 77.7 55
309.10 21.7 15
311.14 1405.3 999
312.08 270.2 192
327.07 1246.5 886
328.16 192.4 137
382.33 5.0 4
490.51 7.1 5
505.78 34.1 24
508.06 962.4 684
509.13 104.9 75
524.10 59.9 43
644.73 24.1 17
697.29 16.2 12
744.18 115.1 82
753.78 7.8 6
769.39 6.7 5
//
