ACCESSION: MSBNK-Chubu_Univ-UT002138
RECORD_TITLE: Phosphatidylethanolamine 22:4-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.28; 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$NAME: Phosphatidylethanolamine 22:4-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C47H78NO8P
CH$EXACT_MASS: 815.54650
CH$SMILES: C(C(OC(COC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22-24,27-30,33-36,45H,3-13,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY
UBLNXNRMLGUFLE-SENCJFLLSA-N
SP$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 16.11 min (in paper: 16.3 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$FOCUSED_ION: PRECURSOR_M/Z 814.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0uei-0009020300-d8d5e49724ec5a5d60ad
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.10 1 [fa(20:4)-H-CO2]- 259.2425759951 -549 C19H31-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
331.21 1 [fa(22:4)-H]- 331.2637053677 -161 C22H35O2-
500.07 1 [lyso_PE(-,20:4)]- 500.2777142502 -414 C25H43NO7P-
528.12 1 [lyso_PE(22:4,-)]- 528.3090143786 -357 C27H47NO7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
259.10 41.2 94
286.30 12.5 28
287.94 18.6 42
303.09 440.0 999
304.22 24.9 57
313.11 11.5 26
331.21 248.9 565
332.24 50.9 116
500.07 39.3 89
501.50 6.8 15
528.12 201.7 458
529.42 6.2 14
650.68 7.9 18
739.99 307.7 699
754.36 35.1 80
//
