ACCESSION: MSBNK-Chubu_Univ-UT002830
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.37; Exp: 3
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$NAME: Phosphatidylethanolamine 16:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H74NO8P
CH$EXACT_MASS: 739.51520
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28-
CH$LINK: INCHIKEY
ARFPLDYYIYCLNV-WRDNLCFKSA-N
SP$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 19.35 min (in paper: 19.3 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$FOCUSED_ION: PRECURSOR_M/Z 738.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0039200000-c45c35b6871b0765706f
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.00 1 [fa(16:0)-H]- 255.2324052393 -910 C16H31O2-
259.15 1 [fa(20:4)-H-CO2]- 259.2425759951 -356 C19H31-
303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2-
434.25 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -38 C21H41NO6P-
452.11 1 [lyso_PE(16:0,-)]- 452.2777142502 -370 C21H43NO7P-
482.10 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -346 C25H41NO6P-
500.10 1 [lyso_PE(-,20:4)]- 500.2777142502 -354 C25H43NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
225.32 97.7 1
255.00 28115.7 313
256.02 1678.1 19
259.15 6956.4 77
260.19 153.8 2
265.25 47.9 1
266.89 164.7 2
283.07 89.6 1
285.13 319.5 4
303.07 89749.6 999
304.12 3686.7 41
390.98 92.2 1
433.53 137.8 2
434.25 543.2 6
435.20 178.1 2
452.11 21883.2 244
453.16 1099.8 12
482.10 425.3 5
500.10 2213.0 25
500.81 99.9 1
//
