ACCESSION: MSBNK-Chubu_Univ-UT002586
RECORD_TITLE: Phosphatidylethanolamine 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.93; 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$NAME: Phosphatidylethanolamine 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C42H76NO8P
CH$EXACT_MASS: 753.53085
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29-
CH$LINK: INCHIKEY
LUNHOOJLWJQRDB-VTJLAKARSA-N
SP$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 23.10 min (in paper: 22.9 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$FOCUSED_ION: PRECURSOR_M/Z 752.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0uxr-0049200000-c2620eaa85dad727a48c
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.00 1 [fa(20:4)-H-CO2]- 259.2425759951 -935 C19H31-
269.11 1 [fa(17:0)-H]- 269.2480553035 -512 C17H33O2-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
448.20 1 [lyso_PE(17:0,-)-H2O]- 448.2827996281 -184 C22H43NO6P-
466.14 1 [lyso_PE(17:0,-)]- 466.2933643144 -328 C22H45NO7P-
481.99 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -574 C25H41NO6P-
500.06 1 [lyso_PE(-,20:4)]- 500.2777142502 -434 C25H43NO7P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
214.10 12.7 3
233.34 6.5 1
259.00 421.8 88
260.18 110.1 23
269.11 2235.1 467
270.31 87.3 18
279.48 5.9 1
286.02 20.0 4
303.09 4784.0 999
304.21 481.1 100
305.01 6.5 1
329.30 22.9 5
391.95 5.4 1
404.68 32.4 7
448.20 46.1 10
463.98 38.6 8
465.53 99.6 21
466.14 1144.4 239
467.14 95.3 20
481.99 56.0 12
483.09 10.4 2
500.06 88.0 18
501.35 5.4 1
632.01 7.1 1
691.60 5.9 1
701.71 24.6 5
//
