ACCESSION: MSBNK-Chubu_Univ-UT002126
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 18.53; Exp: 2
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$NAME: Phosphatidylethanolamine 18:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H76NO8P
CH$EXACT_MASS: 765.53085
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H76NO8P/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/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY
QBVUKWXEFSHJOQ-MOYSMJPMSA-N
SP$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 18.71 min (in paper: 18.6 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$FOCUSED_ION: PRECURSOR_M/Z 764.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0059200000-2b445557a5394f6210d1
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.14 1 [fa(20:4)-H-CO2]- 259.2425759951 -395 C19H31-
281.15 1 [fa(18:1)-H]- 281.2480553035 -348 C18H33O2-
303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2-
460.21 1 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -157 C23H43NO6P-
478.04 1 [lyso_PE(18:1,-)]- 478.2933643144 -529 C23H45NO7P-
482.16 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -221 C25H41NO6P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
259.14 1953.6 70
260.18 147.0 5
275.28 50.2 2
281.15 13962.7 498
282.19 894.9 32
284.31 17.3 1
285.29 33.8 1
303.07 28034.4 999
304.18 1288.7 46
328.48 180.9 6
329.36 50.1 2
362.53 20.9 1
417.16 32.6 1
460.21 249.0 9
461.11 17.3 1
478.04 7782.8 277
478.97 463.6 17
482.16 196.7 7
499.18 82.6 3
499.95 560.3 20
501.19 53.8 2
//
