ACCESSION: MSBNK-Chubu_Univ-UT002140
RECORD_TITLE: Phosphatidylethanolamine 22:5-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.37; 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$NAME: Phosphatidylethanolamine 22:5-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C49H76NO8P
CH$EXACT_MASS: 837.53085
CH$SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O
CH$IUPAC: InChI=1S/C49H76NO8P/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/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
CH$LINK: CAS
87879-48-9
CH$LINK: INCHIKEY
IWZCRDQSSLJDNV-CYFORYSFSA-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$CHROMATOGRAPHY: RETENTION_TIME 11.20 min (in paper: 11.4 min)
AC$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 836.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0059040500-1f56f3cdc086bc181c26
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.09 1 [fa(22:6)-H-CO2]- 283.2425759951 -538 C21H31-
285.33 1 [fa(22:5)-H-CO2]- 285.2582260593 252 C21H33-
327.12 1 [fa(22:6)-H]- 327.2324052393 -343 C22H31O2-
329.05 1 [fa(22:5)-H]- 329.2480553035 -601 C22H33O2-
480.10 1 [lyso_PE(-,22:6)-CO2]- 480.287885006 -390 C26H43NO5P-
508.42 1 [lyso_PE(22:5,-)-H2O]- 508.2827996281 270 C27H43NO6P-
524.01 1 [lyso_PE(-,22:6)]- 524.2777142502 -510 C27H43NO7P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
283.09 147.1 887
285.33 30.7 185
286.43 4.8 29
291.08 8.7 52
327.12 165.4 998
327.81 9.1 55
329.05 106.6 643
330.31 27.3 165
472.53 5.2 31
480.10 8.6 52
505.83 7.1 43
508.42 4.8 29
522.06 18.6 112
524.01 16.2 98
525.91 101.7 614
526.95 9.3 56
571.00 7.5 45
670.99 16.1 97
761.25 6.9 42
762.30 165.6 999
784.12 8.7 52
805.68 17.7 107
//
