ACCESSION: MSBNK-Chubu_Univ-UT001452
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.98; Exp: 1
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$NAME: Phosphatidylethanolamine alkyl 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H80NO7P
CH$EXACT_MASS: 777.56724
CH$SMILES: C(CC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C45H80NO7P/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/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-
CH$LINK: CAS
280135-70-8
CH$LINK: INCHIKEY
CFLIAMAPAOTPGM-NPBPTTFKSA-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$CHROMATOGRAPHY: RETENTION_TIME 30.99 min (in paper: 31 min)
AC$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 776.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0fvi-0038900400-f916e1773ef5523d1612
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.12 1 [fa(22:6)-H-CO2]- 283.2425759951 -432 C21H31-
327.04 1 [fa(22:6)-H]- 327.2324052393 -587 C22H31O2-
448.23 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -198 C23H47NO5P-
466.17 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -342 C23H49NO6P-
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
227.30 12.7 3
228.96 96.7 23
230.86 9.0 2
232.27 20.1 5
241.09 19.5 5
249.13 41.2 10
250.02 12.9 3
251.14 28.4 7
271.20 19.9 5
281.36 74.7 17
283.12 2230.6 521
284.18 108.4 25
285.00 374.4 87
286.04 12.0 3
289.09 11.3 3
291.21 9.0 2
309.35 34.7 8
311.09 9.8 2
327.04 3498.5 817
328.14 617.1 144
329.08 2797.8 654
329.95 265.3 62
330.67 25.8 6
357.01 24.8 6
403.12 37.6 9
405.07 50.1 12
446.34 197.4 46
447.19 39.5 9
448.23 623.3 146
449.21 14.5 3
464.20 1350.6 316
465.27 216.8 51
466.17 4275.7 999
467.25 606.3 142
513.38 26.2 6
631.13 8.2 2
688.13 9.8 2
702.25 3749.7 876
712.84 11.4 3
//
