ACCESSION: MSBNK-Chubu_Univ-UT002102
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$SAMPLE: brain
AC$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 15.23 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-0049201000-d60b4d57ccf43d14cc14
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
257.20 1 [fa(20:5)-H-CO2]- 257.2269259309 -104 C19H29-
300.99 1 [fa(20:5)-H]- 301.2167551751 -752 C20H29O2-
434.22 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -108 C21H41NO6P-
452.07 1 [lyso_PE(16:0,-)]- 452.2777142502 -458 C21H43NO7P-
692.61 1 [PE(16:0,20:5)-H-CO2]- 692.5019005269 156 C40H71NO6P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
255.10 122.9 334
257.20 40.8 111
258.15 39.8 108
300.99 368.1 999
302.09 49.8 135
434.22 14.5 39
452.07 112.8 306
453.22 7.2 20
552.09 6.0 16
616.61 6.1 17
633.82 18.5 50
647.58 3.2 9
653.72 23.3 63
660.88 17.5 47
692.61 8.3 23
//
