ACCESSION: MSBNK-Chubu_Univ-UT002653
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.51; 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$NAME: Phosphatidylethanolamine alkenyl 18:2-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H74NO7P
CH$EXACT_MASS: 771.52029
CH$SMILES: C(=CCCC(=O)OC(COP(O)(=O)OCCN)COC=CCC=CCC=CCCCCCCCCCC)CC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C45H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,27-25-,28-26-,33-31-,34-32-,40-37+
CH$LINK: INCHIKEY
CQUWHUPPHYSSCA-QOAWOPSMSA-N
SP$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$SAMPLE: liver
AC$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 14.40 min (in paper: 14.5 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$FOCUSED_ION: PRECURSOR_M/Z 770.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-01u0-0036900100-4b96704984bff8659883
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.27 1 [fa(22:6)-H-CO2]- 283.2425759951 97 C21H31-
327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2-
441.99 1 [lyso_PE(alkenyl-18:2,-)-H2O]- 442.2722349418 -637 C23H41NO5P-
460.28 1 [lyso_PE(alkenyl-18:2,-)]- 460.2827996281 -5 C23H43NO6P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
256.04 5.5 33
283.27 98.2 582
284.17 19.1 113
302.92 20.1 119
304.19 19.0 113
327.06 168.7 999
328.02 41.8 248
441.99 75.3 446
460.28 139.2 824
461.26 61.9 367
465.00 18.6 110
483.15 23.5 139
484.03 8.9 53
605.62 14.5 86
712.05 11.1 66
713.11 16.1 95
772.91 10.6 63
//
