ACCESSION: MSBNK-Chubu_Univ-UT001401
RECORD_TITLE: Phosphatidylethanolamine 22:6-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.75; 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$NAME: Phosphatidylethanolamine 22:6-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C49H74NO8P
CH$EXACT_MASS: 835.51520
CH$SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O
CH$IUPAC: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
CH$LINK: CAS
87879-53-6
CH$LINK: INCHIKEY
RBDNSJMXMWTPCS-GZSOIYOPSA-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$CHROMATOGRAPHY: RETENTION_TIME 10.02 min (in paper: 9.8 min)
AC$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 834.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0049030200-6974d6364c07d8609d2c
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.07 1 [fa(22:6)-H-CO2]- 283.2425759951 -608 C21H31-
327.05 1 [fa(22:6)-H]- 327.2324052393 -556 C22H31O2-
506.28 2 [lyso_PE(-,22:6)-H2O]- 506.2671495639 25 C27H41NO6P-
506.28 2 [lyso_PE(22:6,-)-H2O]- 506.2671495639 25 C27H41NO6P-
524.06 2 [lyso_PE(-,22:6)]- 524.2777142502 -414 C27H43NO7P-
524.06 2 [lyso_PE(22:6,-)]- 524.2777142502 -414 C27H43NO7P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
283.07 423.9 514
284.09 57.7 70
309.29 6.4 8
327.05 823.9 999
328.01 64.7 78
437.10 6.4 8
506.28 48.9 59
524.06 274.3 333
524.98 40.1 49
581.79 9.7 12
629.60 18.8 23
747.25 22.4 27
760.33 166.0 201
784.11 15.2 18
//
