ACCESSION: MSBNK-Chubu_Univ-UT002649
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.41; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-20:4
CH$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$SAMPLE: liver
AC$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 21.63 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-0019500000-6df0a4b39afe5cdb9b90
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.04 1 [fa(20:4)-H-CO2]- 259.2425759951 -780 C19H31-
303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2-
444.17 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -264 C23H43NO5P-
462.12 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -385 C23H45NO6P-
482.24 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -55 C25H41NO6P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
259.04 125.2 73
259.91 16.9 10
281.24 11.4 7
283.26 46.9 27
284.44 30.9 18
285.21 18.2 11
303.05 1706.5 999
304.11 222.2 130
305.09 14.3 8
328.46 21.5 13
329.08 19.9 12
401.12 7.3 4
402.62 4.0 2
410.45 7.3 4
420.33 7.6 4
421.38 7.9 5
434.14 5.7 3
437.18 12.4 7
438.11 4.0 2
444.17 101.8 60
445.47 15.8 9
462.12 869.8 509
463.16 83.6 49
482.24 12.5 7
//
