ACCESSION: MSBNK-Chubu_Univ-UT001432
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.42; Exp: 1
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 21.55 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-0009400000-9f4532d42c191a7bd061
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.07 1 [fa(20:4)-H-CO2]- 259.2425759951 -665 C19H31-
265.23 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -86 C18H33O-
303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2-
444.17 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -264 C23H43NO5P-
462.08 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -472 C23H45NO6P-
482.10 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -346 C25H41NO6P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
233.19 12.4 1
255.01 19.1 1
259.07 2589.8 88
260.45 91.7 3
265.23 44.0 1
267.28 20.5 1
281.27 24.5 1
282.96 56.4 2
285.08 194.7 7
286.24 41.8 1
300.93 148.2 5
303.04 29404.4 999
304.06 828.0 28
327.13 17.8 1
328.23 88.2 3
401.09 218.9 7
402.14 24.6 1
418.88 29.7 1
419.49 44.7 2
437.20 57.6 2
444.17 1820.8 62
462.08 12408.6 422
463.04 410.8 14
463.77 32.5 1
482.10 23.4 1
552.74 34.1 1
665.95 62.2 2
//
