ACCESSION: MSBNK-Chubu_Univ-UT001869
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.99; 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$NAME: Phosphatidylethanolamine 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H78NO8P
CH$EXACT_MASS: 791.54650
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: CAS
202647-82-3
CH$LINK: INCHIKEY
XYYHNDVKALDFHQ-HSBBONCLSA-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$CHROMATOGRAPHY: RETENTION_TIME 24.94 min (in paper: 25 min)
AC$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 790.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0096300000-50c50674a8d803447ceb
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.10 2 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2-
283.10 2 [fa(22:6)-H-CO2]- 283.2425759951 -502 C21H31-
326.99 1 [fa(22:6)-H]- 327.2324052393 -740 C22H31O2-
462.11 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -407 C23H45NO6P-
480.09 2 [lyso_PE(-,22:6)-CO2]- 480.287885006 -411 C26H43NO5P-
480.09 2 [lyso_PE(18:0,-)]- 480.3090143786 -455 C23H47NO7P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
229.26 711.7 8
230.07 189.1 2
235.15 128.9 2
249.04 466.4 5
255.20 144.9 2
281.17 112.9 1
283.10 85482.2 999
284.20 7027.1 82
306.75 121.0 1
308.99 97.3 1
326.99 59486.0 695
328.08 6312.0 74
419.00 121.0 1
420.05 225.6 3
462.11 2317.0 27
463.31 615.3 7
480.09 34485.8 403
481.21 3738.4 44
505.93 460.1 5
507.26 596.4 7
523.88 2632.9 31
524.82 304.3 4
747.34 258.3 3
//
