ACCESSION: MSBNK-Chubu_Univ-UT002139
RECORD_TITLE: Phosphatidylethanolamine 22:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.68; 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$NAME: Phosphatidylethanolamine 22:4-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C49H78NO8P
CH$EXACT_MASS: 839.54650
CH$SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O
CH$IUPAC: InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29-32,35-38,47H,3-5,7,9-11,13,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
CH$LINK: INCHIKEY
UFXLSRZZVFZURD-YECZQSHBSA-N
SP$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 14.96 min (in paper: 14.7 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$FOCUSED_ION: PRECURSOR_M/Z 838.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0039040200-c5ce815adc8480ce8db2
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.21 1 [fa(22:6)-H-CO2]- 283.2425759951 -114 C21H31-
287.02 1 [fa(22:4)-H-CO2]- 287.2738761235 -883 C21H35-
327.10 1 [fa(22:6)-H]- 327.2324052393 -404 C22H31O2-
331.23 1 [fa(22:4)-H]- 331.2637053677 -101 C22H35O2-
506.28 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 25 C27H41NO6P-
524.00 1 [lyso_PE(-,22:6)]- 524.2777142502 -529 C27H43NO7P-
528.12 1 [lyso_PE(22:4,-)]- 528.3090143786 -357 C27H47NO7P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
255.21 8.8 6
257.08 9.6 7
283.21 950.9 656
284.26 38.2 26
287.02 36.2 25
308.90 6.6 5
325.38 8.7 6
327.10 1448.7 999
328.15 99.7 69
331.23 1242.0 856
332.24 51.5 36
416.99 13.2 9
454.37 25.8 18
467.07 4.3 3
505.67 14.3 10
506.28 5.6 4
509.97 88.2 61
510.60 3.7 3
524.00 124.5 86
526.50 9.9 7
528.12 1073.3 740
529.28 108.5 75
739.71 5.9 4
750.20 27.6 19
764.16 762.5 526
781.25 44.1 30
//
