ACCESSION: MSBNK-Chubu_Univ-UT002864
RECORD_TITLE: Phosphatidylethanolamine 20:3-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.40; 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$NAME: Phosphatidylethanolamine 20:3-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C47H76NO8P
CH$EXACT_MASS: 813.53085
CH$SMILES: C(C(OC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C47H76NO8P/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/h5,7,11,13,17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY
LMXHYIDPXWFEQI-GKYWKYGOSA-N
SP$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 13.31 min (in paper: 13.4 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$FOCUSED_ION: PRECURSOR_M/Z 812.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a6r-0029020100-ec7ff6c3dc51de5cd72b
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.21 1 [fa(22:6)-H-CO2]- 283.2425759951 -114 C21H31-
305.14 1 [fa(20:3)-H]- 305.2480553035 -353 C20H33O2-
327.16 1 [fa(22:6)-H]- 327.2324052393 -220 C22H31O2-
502.06 1 [lyso_PE(20:3,-)]- 502.2933643144 -464 C25H45NO7P-
524.14 1 [lyso_PE(-,22:6)]- 524.2777142502 -262 C27H43NO7P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
230.05 12.9 58
249.27 7.7 35
275.08 6.0 27
283.21 101.9 461
284.34 17.0 77
303.75 17.0 77
305.14 220.6 999
306.22 33.9 154
327.16 189.4 858
328.17 36.3 164
441.05 8.1 37
473.86 12.9 58
502.06 108.9 493
502.99 16.5 75
524.14 14.8 67
554.78 19.6 89
613.85 4.9 22
635.61 31.2 141
728.62 4.3 19
730.14 13.4 61
737.40 14.5 66
738.30 24.6 111
739.06 18.4 83
753.69 12.8 58
769.68 8.3 38
793.32 12.9 58
//
