ACCESSION: MSBNK-Chubu_Univ-UT002172
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.42; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H76NO7P
CH$EXACT_MASS: 749.53594
CH$SMILES: NCCOP(OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC=CCC=CCCCCCCCCCCCCC)(O)=O
CH$IUPAC: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,29-32,35,38,42H,3-12,14,16-18,20,22-23,25,27-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,31-29-,32-30-,38-35+
CH$LINK: INCHIKEY
YJPYELPDWSEQHM-KTUZNUCGSA-N
SP$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 21.65 min (in paper: 21.4 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$FOCUSED_ION: PRECURSOR_M/Z 748.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0009400000-8058c0d146cc84b3394c
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.13 1 [fa(20:4)-H-CO2]- 259.2425759951 -433 C19H31-
265.14 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -426 C18H33O-
303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2-
444.10 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -422 C23H43NO5P-
462.11 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -407 C23H45NO6P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
213.25 43.9 1
219.19 24.3 1
232.82 68.0 2
259.13 2902.7 95
260.15 52.9 2
265.14 20.3 1
267.07 23.9 1
283.23 48.5 2
284.60 95.4 3
285.27 128.1 4
303.07 30603.7 999
304.18 1692.1 55
305.21 35.6 1
328.27 10.1 1
329.10 54.5 2
331.22 47.6 2
401.12 160.5 5
402.26 51.1 2
419.11 153.6 5
436.17 27.2 1
437.23 68.2 2
444.10 2188.2 71
445.24 168.6 6
462.11 12504.1 408
463.21 879.3 29
//
