MassBank Record: UT002192



 Phosphatidylethanolamine alkyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.98; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002192
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.98; 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Phosphatidylethanolamine alkyl 18:0-22:6 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H80NO7P CH$EXACT_MASS: 777.56724 CH$SMILES: C(CC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC CH$IUPAC: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32- CH$LINK: CAS 280135-70-8 SP$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$CHROMATOGRAPHY: RETENTION_TIME 31.31 min (in paper: 31 min) AC$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 776.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00or-0039800300-5f854704b316353a46e0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 466.15 1 [lyso PE(alkyl-18:0,-)]- 466.3297498207 -384 C23H49NO6P- 448.16 1 [lyso PE(alkyl-18:0,-)-H2O]- 448.3191851344 -354 C23H47NO5P- 327.07 1 [fa(22:6)-H]- 327.2324052393 -495 C22H31O2- 283.06 1 [fa(22:6)-H-CO2]- 283.2425759951 -644 C21H31- PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 229.04 62.6 17 229.79 15.1 4 231.02 13.5 4 241.08 16.1 4 249.01 49.6 13 251.05 5.8 2 255.03 34.1 9 259.23 16.7 5 267.08 8.9 2 268.13 7.3 2 274.19 7.6 2 283.06 1841.0 498 284.05 211.6 57 285.10 404.5 109 286.05 45.1 12 290.04 4.0 1 308.84 33.9 9 311.02 9.5 3 327.07 2872.0 777 328.13 625.0 169 329.11 3447.8 933 330.13 253.6 69 331.14 9.1 2 332.15 22.2 6 375.10 4.1 1 403.35 65.0 18 405.14 28.4 8 406.09 34.2 9 421.19 17.8 5 435.99 19.3 5 444.06 21.0 6 446.18 238.2 64 447.16 89.0 24 448.16 365.7 99 449.33 63.5 17 462.54 13.8 4 464.15 1777.8 481 466.15 3693.2 999 467.25 491.0 133 519.67 6.7 2 686.96 10.8 3 687.91 19.6 5 688.99 9.0 2 702.09 2914.0 788 702.76 15.5 4 707.91 9.0 2 //