ACCESSION: MSBNK-Chubu_Univ-UT002587
RECORD_TITLE: Phosphatidylethanolamine 17:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.04; 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$NAME: Phosphatidylethanolamine 17:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C44H78NO8P
CH$EXACT_MASS: 779.54650
CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,31,33,42H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY
TZKBOGGOMRCSLO-RDCLIOPDSA-N
SP$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 23.43 min (in paper: 23 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$FOCUSED_ION: PRECURSOR_M/Z 778.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0v00-0059200800-312774e4493f1640f4df
PK$ANNOTATION: m/z num type mass error(ppm) formula
269.18 1 [fa(17:0)-H]- 269.2480553035 -252 C17H33O2-
285.06 1 [fa(22:5)-H-CO2]- 285.2582260593 -694 C21H33-
329.18 1 [fa(22:5)-H]- 329.2480553035 -206 C22H33O2-
466.11 1 [lyso_PE(17:0,-)]- 466.2933643144 -392 C22H45NO7P-
508.17 1 [lyso_PE(-,22:5)-H2O]- 508.2827996281 -221 C27H43NO6P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
269.18 183.9 556
270.12 29.8 90
273.24 11.7 35
285.06 30.4 92
295.09 32.5 98
303.03 10.5 32
310.79 12.2 37
327.14 17.6 53
329.18 315.1 953
330.20 81.2 246
331.10 8.9 27
447.37 6.6 20
464.22 11.6 35
465.38 20.2 61
466.11 55.9 169
467.46 9.9 30
508.17 13.6 41
530.87 12.3 37
704.10 330.2 999
704.73 60.1 182
733.83 5.9 18
734.99 11.4 34
//
