ACCESSION: MSBNK-Chubu_Univ-UT001845
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.35; 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$NAME: Phosphatidylethanolamine 16:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H72NO8P
CH$EXACT_MASS: 737.49955
CH$SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,22,24,28,30,39H,3-6,8,10-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,30-28-
CH$LINK: INCHIKEY
QLFZCNOCZYRVAU-JPOVHVJASA-N
SP$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 15.11 min (in paper: 15.4 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$FOCUSED_ION: PRECURSOR_M/Z 736.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0079400000-858edb009a3923bbcd77
PK$ANNOTATION: m/z num type mass error(ppm) formula
254.99 1 [fa(16:0)-H]- 255.2324052393 -949 C16H31O2-
257.17 1 [fa(20:5)-H-CO2]- 257.2269259309 -220 C19H29-
301.07 1 [fa(20:5)-H]- 301.2167551751 -486 C20H29O2-
434.10 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -384 C21H41NO6P-
452.06 1 [lyso_PE(16:0,-)]- 452.2777142502 -480 C21H43NO7P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
218.80 7.6 2
223.03 17.3 4
229.32 14.7 4
254.99 2299.5 575
256.57 470.4 118
257.17 658.2 165
258.29 12.2 3
265.24 20.9 5
282.95 48.7 12
301.07 3995.8 999
302.12 330.0 83
303.23 15.1 4
361.52 6.0 2
390.75 6.8 2
406.19 10.5 3
434.10 142.9 36
452.06 1712.4 428
453.12 102.9 26
479.94 77.6 19
480.82 4.5 1
497.90 101.3 25
499.38 7.3 2
//