ACCESSION: MSBNK-Chubu_Univ-UT002920
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.98; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 31.15 min (in paper: 31 min)
AC$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$SPLASH: splash10-004i-0029700200-5ad2b298fff6093ae7a7
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.15 1 [fa(22:6)-H-CO2]- 283.2425759951 -326 C21H31-
327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
448.11 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -466 C23H47NO5P-
466.12 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -449 C23H49NO6P-
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
220.18 13.4 3
229.19 60.8 13
231.02 33.6 7
232.33 34.7 7
249.22 45.6 10
251.02 14.2 3
255.31 7.5 2
267.05 14.6 3
269.78 13.3 3
281.23 31.9 7
283.15 1549.2 335
284.22 171.6 37
285.12 476.6 103
286.09 77.0 17
290.31 32.0 7
309.21 19.3 4
311.22 8.3 2
312.64 7.7 2
325.02 15.7 3
327.08 3116.2 673
328.27 636.8 138
329.14 4622.5 999
330.16 479.6 104
331.26 9.7 2
332.05 8.3 2
402.90 6.5 1
403.94 13.5 3
405.22 66.0 14
446.17 299.5 65
448.11 636.4 138
449.07 20.8 4
462.11 22.0 5
464.15 2100.2 454
466.12 3999.8 864
467.25 391.3 85
493.26 16.5 4
508.30 63.8 14
512.49 12.6 3
627.91 17.8 4
688.03 41.5 9
689.14 7.9 2
697.35 13.3 3
702.22 2841.4 614
702.85 23.2 5
712.64 13.5 3
717.17 20.9 5
//
