ACCESSION: MSBNK-Chubu_Univ-UT001915
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.50; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H78NO7P
CH$EXACT_MASS: 775.55159
CH$SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O
CH$IUPAC: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+
CH$LINK: CAS
139367-62-7
CH$LINK: INCHIKEY
FIJFPUAJUDAZEY-NUANVQICSA-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$CHROMATOGRAPHY: RETENTION_TIME 28.49 min (in paper: 28.5 min)
AC$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 774.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-01u0-0047900000-d30c4426eede5beb49bd
PK$ANNOTATION: m/z num type mass error(ppm) formula
267.38 1 [fa(alkenyl-18:0)-H]- 267.2687907456 416 C18H35O-
283.05 1 [fa(22:6)-H-CO2]- 283.2425759951 -679 C21H31-
327.04 1 [fa(22:6)-H]- 327.2324052393 -587 C22H31O2-
446.21 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -209 C23H45NO5P-
464.16 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -331 C23H47NO6P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
229.07 35.0 7
230.12 11.8 2
249.30 9.1 2
265.30 12.1 2
267.38 35.4 7
278.98 29.0 6
281.01 167.7 35
283.05 2826.2 582
284.17 187.7 39
309.10 31.4 6
327.04 4853.5 999
328.16 372.9 77
390.05 9.8 2
403.17 65.0 13
418.97 12.9 3
420.76 7.0 1
446.21 978.3 201
447.33 96.0 20
464.16 4653.2 958
465.28 351.2 72
493.33 15.4 3
511.39 33.7 7
585.11 13.5 3
617.72 5.3 1
691.43 23.4 5
716.06 17.8 4
742.45 10.8 2
//
