ACCESSION: MSBNK-Chubu_Univ-UT001897
RECORD_TITLE: Phosphatidylethanolamine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.98; 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$NAME: Phosphatidylethanolamine 20:4-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C47H74NO8P
CH$EXACT_MASS: 811.51520
CH$SMILES: C(CC=CCC=CCCCCCC)=CCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY
QYRBWBWQALDZGP-YARNEYDXSA-N
SP$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 10.85 min (in paper: 11 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$FOCUSED_ION: PRECURSOR_M/Z 810.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0019020000-0d4d4639c45767f8b167
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.12 1 [fa(20:4)-H-CO2]- 259.2425759951 -472 C19H31-
283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
327.15 1 [fa(22:6)-H]- 327.2324052393 -251 C22H31O2-
482.17 1 [lyso_PE(20:4,-)-H2O]- 482.2671495639 -200 C25H41NO6P-
500.23 1 [lyso_PE(20:4,-)]- 500.2777142502 -94 C25H43NO7P-
524.27 1 [lyso_PE(-,22:6)]- 524.2777142502 -14 C27H43NO7P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
249.24 12.3 18
259.12 58.1 84
259.95 15.2 22
267.23 11.2 16
268.99 7.3 11
283.13 68.2 99
283.86 5.6 8
286.25 8.1 12
303.09 688.4 999
304.04 22.0 32
327.15 176.5 256
449.89 8.4 12
482.17 7.4 11
500.23 65.9 96
500.96 26.5 38
524.27 99.7 145
525.15 17.0 25
562.68 7.3 11
723.01 15.5 22
//
