ACCESSION: MSBNK-Chubu_Univ-UT002094
RECORD_TITLE: Phosphatidylethanolamine 14:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.53; 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$NAME: Phosphatidylethanolamine 14:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H70NO8P
CH$EXACT_MASS: 735.48390
CH$SMILES: C(C=CCC=CCC)C=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28-
CH$LINK: INCHIKEY
XQLJDXRKMXWECX-PAHVTNPFSA-N
SP$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 11.52 min (in paper: 11.5 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$FOCUSED_ION: PRECURSOR_M/Z 734.48
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0089311000-efba6335452ec9adf4fb
PK$ANNOTATION: m/z num type mass error(ppm) formula
227.19 1 [fa(14:0)-H]- 227.2011051109 -48 C14H27O2-
283.07 1 [fa(22:6)-H-CO2]- 283.2425759951 -608 C21H31-
327.16 1 [fa(22:6)-H]- 327.2324052393 -220 C22H31O2-
424.01 1 [lyso_PE(14:0,-)]- 424.2464141218 -556 C19H39NO7P-
523.99 1 [lyso_PE(-,22:6)]- 524.2777142502 -548 C27H43NO7P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
227.19 57.2 476
228.48 12.8 107
283.07 49.3 410
284.26 14.5 121
327.16 120.0 999
328.20 16.0 133
424.01 55.7 464
523.99 17.0 142
528.53 5.2 43
635.48 17.0 142
660.06 12.1 101
//
