ACCESSION: MSBNK-Chubu_Univ-UT001142
RECORD_TITLE: Phosphatidylethanolamine 18:2-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.52; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine 18:2-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H72NO8P
CH$EXACT_MASS: 761.49955
CH$SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)=O
CH$IUPAC: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,23-26,29-32,41H,3-6,8,10-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,25-23-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY
NZDVQHVTTWTVMW-DFEPEIOWSA-N
SP$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 10.73 min (in paper: 10.5 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$FOCUSED_ION: PRECURSOR_M/Z 760.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ufr-0069300000-a46122adb2b3c376119a
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.26 1 [fa(20:5)-H-CO2]- 257.2269259309 129 C19H29-
259.21 1 [fa(20:4)-H-CO2]- 259.2425759951 -125 C19H31-
277.17 1 [fa(18:3)-H]- 277.2167551751 -168 C18H29O2-
279.09 1 [fa(18:2)-H]- 279.2324052393 -509 C18H31O2-
301.17 1 [fa(20:5)-H]- 301.2167551751 -154 C20H29O2-
303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2-
458.03 1 [lyso_PE(18:2,-)-H2O]- 458.2671495639 -516 C23H41NO6P-
473.97 1 [lyso_PE(18:3,-)]- 474.262064186 -615 C23H41NO7P-
476.01 1 [lyso_PE(18:2,-)]- 476.2777142502 -561 C23H43NO7P-
479.97 1 [lyso_PE(-,20:5)-H2O]- 480.2514994997 -585 C25H39NO6P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
223.95 7.6 19
257.26 51.0 125
258.05 7.6 19
259.21 7.1 17
276.53 20.4 50
277.17 97.7 239
278.08 33.6 82
279.09 270.6 661
280.21 50.5 123
282.93 5.9 14
285.03 26.8 65
301.17 409.0 999
302.20 62.9 154
303.14 232.7 568
304.34 45.4 111
458.03 38.7 95
473.97 57.7 141
475.01 42.7 104
476.01 125.8 307
477.16 40.6 99
479.97 18.9 46
554.92 7.6 19
//
