MassBank Record: UT001461



 Phosphatidylethanolamine lyso 22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.87; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001461
RECORD_TITLE: Phosphatidylethanolamine lyso 22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.87; 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Phosphatidylethanolamine lyso 22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines CH$FORMULA: C27H44NO7P CH$EXACT_MASS: 525.28554 CH$SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- CH$LINK: CAS 120282-73-7 SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse SP$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$CHROMATOGRAPHY: RETENTION_TIME 1.79 min (in paper: 1.9 min) AC$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 524.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0059000000-ec2e7dc99252f5645c4f PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 327.04 1 [fa(22:6)-H]- 327.2324052393 -587 C22H31O2- 283.09 1 [fa(22:6)-H-CO2]- 283.2425759951 -538 C21H31- 213.93 1 [lyso PE(lyso,-)]- 214.0480486651 -551 C5H13NO6P- 195.99 1 [lyso PE(lyso,-)-H2O]- 196.0374839788 -241 C5H11NO5P- PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 151.07 5.6 1 163.09 15.2 2 169.09 7.3 1 170.95 7.3 1 174.83 28.4 3 177.01 25.5 3 182.82 12.5 1 188.69 12.8 1 190.97 257.8 26 195.99 63.6 6 203.08 23.4 2 205.03 9.0 1 211.11 5.6 1 213.93 430.0 44 215.19 30.3 3 229.09 404.3 41 230.53 13.4 1 241.20 31.9 3 243.04 7.3 1 248.93 95.8 10 264.00 7.9 1 267.32 7.3 1 283.09 5259.1 536 284.26 65.7 7 291.15 7.3 1 299.18 10.7 1 309.05 36.8 4 327.04 9799.1 999 328.11 134.1 14 342.95 6.8 1 425.71 11.3 1 442.87 17.9 2 450.16 39.6 4 462.94 23.2 2 463.85 11.6 1 503.83 18.6 2 504.79 7.1 1 521.72 12.8 1 //