ACCESSION: MSBNK-Chubu_Univ-UT002136
RECORD_TITLE: Phosphatidylethanolamine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.94; 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$SAMPLE: brain
AC$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 11.23 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: splash10-0ufr-0029030100-5c2cee29a6bfb3e3365c
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.01 1 [fa(20:4)-H-CO2]- 259.2425759951 -896 C19H31-
283.04 1 [fa(22:6)-H-CO2]- 283.2425759951 -714 C21H31-
303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2-
327.11 1 [fa(22:6)-H]- 327.2324052393 -373 C22H31O2-
482.06 1 [lyso_PE(20:4,-)-H2O]- 482.2671495639 -429 C25H41NO6P-
500.07 1 [lyso_PE(20:4,-)]- 500.2777142502 -414 C25H43NO7P-
524.06 1 [lyso_PE(-,22:6)]- 524.2777142502 -414 C27H43NO7P-
766.80 1 [PE(20:4,22:6)-H-CO2]- 766.5175505911 368 C46H73NO6P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
249.29 7.5 18
259.01 15.0 36
281.35 5.2 13
283.04 194.5 471
284.43 46.0 111
303.08 412.9 999
304.20 15.4 37
327.11 355.7 861
328.09 49.0 119
331.11 9.8 24
469.02 15.4 37
482.06 72.0 174
500.07 215.0 520
501.15 49.4 120
524.06 56.7 137
525.08 25.2 61
758.04 18.9 46
759.74 18.0 44
760.37 26.2 63
766.80 15.6 38
777.74 12.0 29
790.14 4.8 12
//
