MassBank Record: UT002194



 Phosphatidylethanolamine alkyl 18:2-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 44.02; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002194
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:2-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 44.02; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine alkyl 18:2-22:1 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H86NO7P CH$EXACT_MASS: 783.61419 CH$SMILES: C(OP(OCC(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)COCCCC=CCC=CCCCCCCCCCC)(O)=O)CN CH$IUPAC: InChI=1S/C45H86NO7P/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/h25,27,31-34,44H,3-24,26,28-30,35-43,46H2,1-2H3,(H,48,49)/b27-25-,33-31-,34-32- 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 43.91 min (in paper: 44 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$FOCUSED_ION: PRECURSOR_M/Z 782.61 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-000i-0009100000-8c2be5e41930f8d53c4a PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 490.14 1 [lyso PE(-,22:1)-CO2]- 490.366135327 -460 C26H53NO5P- 337.16 1 [fa(22:1)-H]- 337.3106555603 -446 C22H41O2- PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 253.06 63.8 7 253.95 5.3 1 265.14 9.8 1 281.18 1177.0 122 282.09 75.6 8 309.07 356.9 37 310.39 31.0 3 333.10 145.0 15 334.35 11.0 1 335.40 7.5 1 337.16 9651.5 999 338.18 1257.6 130 339.14 50.4 5 340.35 7.8 1 363.28 1352.7 140 364.19 217.3 22 365.23 50.1 5 375.21 8.1 1 400.46 19.5 2 401.21 49.6 5 418.00 11.4 1 427.34 8.1 1 436.19 176.5 18 437.28 19.1 2 444.13 264.4 27 445.24 45.3 5 448.37 5.9 1 462.15 1253.0 130 463.23 134.2 14 466.14 25.8 3 467.12 6.5 1 472.29 13.9 1 490.14 94.1 10 490.77 2.3 1 500.14 65.7 7 501.08 9.4 1 515.06 20.0 2 518.16 341.1 35 519.34 25.6 3 546.30 20.6 2 616.71 8.7 1 618.25 18.7 2 620.34 335.4 35 621.28 14.3 1 694.83 22.2 2 699.79 13.8 1 700.76 14.5 2 722.07 52.5 5 722.79 9.8 1 744.81 5.4 1 781.76 18.0 2 //