ACCESSION: MSBNK-Chubu_Univ-UT002867
RECORD_TITLE: Phosphatidylethanolamine 22:4-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.28; 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$NAME: Phosphatidylethanolamine 22:4-20:4
CH$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 16.14 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$FOCUSED_ION: PRECURSOR_M/Z 814.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ue9-0009010200-eaa97c841d284f482513
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.33 1 [fa(20:4)-H-CO2]- 259.2425759951 337 C19H31-
303.11 1 [fa(20:4)-H]- 303.2324052393 -403 C20H31O2-
331.12 1 [fa(22:4)-H]- 331.2637053677 -433 C22H35O2-
499.99 1 [lyso_PE(-,20:4)]- 500.2777142502 -574 C25H43NO7P-
528.22 1 [lyso_PE(22:4,-)]- 528.3090143786 -167 C27H47NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
259.33 28.1 84
285.14 5.6 17
295.10 14.0 42
303.11 333.5 999
304.26 16.6 50
331.12 263.1 788
332.34 15.6 47
499.99 35.7 107
505.84 6.7 20
527.52 24.2 72
528.22 36.1 108
528.97 19.7 59
652.87 20.3 61
740.07 137.6 412
754.81 9.0 27
755.43 8.4 25
//
