ACCESSION: MSBNK-Chubu_Univ-UT001893
RECORD_TITLE: Phosphatidylethanolamine 20:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.57; 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$NAME: Phosphatidylethanolamine 20:0-22:6
CH$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 33.81 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: splash10-08ir-0029030000-5fdf0fc7a62fe029a629
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31-
311.17 1 [fa(20:0)-H]- 311.2950054961 -401 C20H39O2-
327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
490.16 1 [lyso_PE(20:0,-)-H2O]- 490.3297498207 -345 C25H49NO6P-
506.10 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -329 C27H41NO6P-
508.24 1 [lyso_PE(20:0,-)]- 508.340314507 -196 C25H51NO7P-
523.98 1 [lyso_PE(-,22:6)]- 524.2777142502 -567 C27H43NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
283.13 501.5 491
284.13 153.9 151
311.17 1020.2 999
312.18 151.9 149
327.08 914.8 896
328.07 125.5 123
490.16 19.9 19
506.10 42.4 42
507.58 59.4 58
508.24 738.8 723
509.16 54.5 53
523.98 17.0 17
613.02 8.6 8
680.73 8.2 8
733.98 11.9 12
743.50 55.5 54
744.21 88.4 87
//
