ACCESSION: MSBNK-Chubu_Univ-UT002109
RECORD_TITLE: Phosphatidylethanolamine 16:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.44; 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$NAME: Phosphatidylethanolamine 16:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H72NO8P
CH$EXACT_MASS: 761.49955
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(CCC=CCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY
ZJBSZOUPRJVSRB-SIEWZCRLSA-N
SP$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 11.23 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$FOCUSED_ION: PRECURSOR_M/Z 760.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ugi-0096210000-1ffb2611944c7b073f4e
PK$ANNOTATION: m/z num type mass error(ppm) formula
253.15 1 [fa(16:1)-H]- 253.2167551751 -263 C16H29O2-
283.20 1 [fa(22:6)-H-CO2]- 283.2425759951 -149 C21H31-
327.25 1 [fa(22:6)-H]- 327.2324052393 54 C22H31O2-
450.41 1 [lyso_PE(16:1,-)]- 450.262064186 329 C21H41NO7P-
524.17 1 [lyso_PE(-,22:6)]- 524.2777142502 -204 C27H43NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
253.15 117.3 887
254.34 22.0 166
283.20 65.4 495
283.88 18.5 140
326.62 25.1 190
327.25 132.1 999
435.18 14.5 110
449.69 12.6 95
450.41 19.5 147
451.45 6.4 48
496.66 17.3 131
524.17 25.4 192
583.52 21.1 160
//
