ACCESSION: MSBNK-Chubu_Univ-UT002104
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.48; 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$NAME: Phosphatidylethanolamine 16:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H76NO8P
CH$EXACT_MASS: 765.53085
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41H,3-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: CAS
202647-85-6
CH$LINK: INCHIKEY
VFGMWCSZLGEBAJ-XONGEEKRSA-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$CHROMATOGRAPHY: RETENTION_TIME 19.60 min (in paper: 19.5 min)
AC$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 764.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-002f-0049207000-53377b380b62786777aa
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
285.13 1 [fa(22:5)-H-CO2]- 285.2582260593 -449 C21H33-
329.04 1 [fa(22:5)-H]- 329.2480553035 -631 C22H33O2-
434.13 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -315 C21H41NO6P-
452.13 1 [lyso_PE(16:0,-)]- 452.2777142502 -326 C21H43NO7P-
508.42 1 [lyso_PE(-,22:5)-H2O]- 508.2827996281 270 C27H43NO6P-
526.07 1 [lyso_PE(-,22:5)]- 526.2933643144 -423 C27H45NO7P-
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
227.32 18.7 2
231.04 68.4 7
251.19 29.5 3
255.10 2631.4 273
256.18 162.8 17
257.53 23.9 2
259.13 181.4 19
260.26 21.9 2
281.17 951.6 99
282.13 66.4 7
283.19 53.3 6
285.13 648.4 67
286.03 21.2 2
303.06 2596.9 269
304.13 187.3 19
311.00 13.6 1
311.81 14.5 2
327.11 74.7 8
329.04 7314.0 758
330.22 682.6 71
363.34 19.1 2
375.29 12.6 1
391.93 9.8 1
434.13 70.0 7
436.02 544.3 56
436.85 99.0 10
452.13 1274.2 132
453.27 157.9 16
454.26 11.7 1
460.19 53.3 6
478.10 617.3 64
478.86 14.4 1
481.90 8.9 1
500.18 23.6 2
501.87 21.2 2
508.42 20.8 2
525.15 37.7 4
526.07 156.2 16
527.08 48.5 5
588.44 8.9 1
634.42 13.6 1
685.88 14.5 2
690.25 9643.4 999
705.23 43.2 4
714.05 30.8 3
724.96 17.2 2
//
