ACCESSION: MSBNK-Chubu_Univ-UT002112
RECORD_TITLE: Phosphatidylethanolamine 17:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.10; 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$NAME: Phosphatidylethanolamine 17:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C44H76NO8P
CH$EXACT_MASS: 777.53085
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY
WVGREBRFGJNLSB-KAFSZNKPSA-N
SP$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 20.98 min (in paper: 21.1 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$FOCUSED_ION: PRECURSOR_M/Z 776.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-016r-0079700000-6129073cf7ac1d3cfd7c
PK$ANNOTATION: m/z num type mass error(ppm) formula
269.10 1 [fa(17:0)-H]- 269.2480553035 -549 C17H33O2-
283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31-
327.02 1 [fa(22:6)-H]- 327.2324052393 -648 C22H31O2-
448.45 1 [lyso_PE(17:0,-)-H2O]- 448.2827996281 373 C22H43NO6P-
466.21 1 [lyso_PE(17:0,-)]- 466.2933643144 -178 C22H45NO7P-
524.13 1 [lyso_PE(-,22:6)]- 524.2777142502 -281 C27H43NO7P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
229.37 8.7 16
248.98 5.1 10
269.10 325.6 610
269.94 46.0 86
282.49 21.2 40
283.13 202.4 379
284.23 130.6 245
309.41 7.9 15
327.02 533.5 999
328.11 233.7 438
329.17 11.9 22
331.01 32.3 60
332.15 49.0 92
333.24 7.9 15
382.66 7.9 15
404.02 5.1 10
444.21 9.1 17
448.45 6.2 12
461.22 18.2 34
463.41 14.0 26
464.25 110.3 207
465.25 207.9 389
466.21 323.6 606
467.07 72.2 135
513.39 8.0 15
524.13 36.3 68
539.81 10.2 19
597.37 8.2 15
695.34 7.9 15
//
