ACCESSION: MSBNK-Chubu_Univ-UT002879
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.59; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H78NO7P
CH$EXACT_MASS: 751.55159
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+
CH$LINK: INCHIKEY
RKVZUTPSIGLURV-BLAGHTKOSA-N
SP$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 27.42 min (in paper: 27.4 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$FOCUSED_ION: PRECURSOR_M/Z 750.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0009200000-997db9caa691befeee87
PK$ANNOTATION: m/z num type mass error(ppm) formula
239.16 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -323 C16H31O-
287.22 1 [fa(22:4)-H-CO2]- 287.2738761235 -187 C21H35-
331.15 1 [fa(22:4)-H]- 331.2637053677 -342 C22H35O2-
418.16 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -267 C21H41NO5P-
436.09 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -441 C21H43NO6P-
510.24 1 [lyso_PE(-,22:4)-H2O]- 510.2984496923 -114 C27H45NO6P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
233.16 146.4 5
234.93 16.5 1
239.16 53.1 2
240.13 11.3 1
245.11 8.7 1
253.14 32.1 1
283.03 11.3 1
287.22 1152.4 41
303.38 12.6 1
305.24 470.8 17
306.24 65.9 2
313.10 87.3 3
314.48 19.1 1
315.20 12.6 1
329.11 185.2 7
331.15 27741.3 999
332.05 2641.6 95
332.68 20.4 1
375.15 158.2 6
418.16 958.3 35
419.31 68.4 2
436.09 6714.2 242
436.98 542.0 20
437.68 7.5 1
443.87 20.4 1
445.79 76.0 3
462.19 96.1 3
463.14 49.4 2
510.24 27.5 1
645.65 27.7 1
//
