ACCESSION: MSBNK-Chubu_Univ-UT002833
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.48; 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$NAME: Phosphatidylethanolamine 16:0-22:5
CH$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$CHROMATOGRAPHY: RETENTION_TIME 19.59 min (in paper: 19.5 min)
AC$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$SPLASH: splash10-0006-0036209000-07b03e36a8724caa9626
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
285.12 1 [fa(22:5)-H-CO2]- 285.2582260593 -484 C21H33-
329.10 1 [fa(22:5)-H]- 329.2480553035 -449 C22H33O2-
434.05 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -499 C21H41NO6P-
452.07 1 [lyso_PE(16:0,-)]- 452.2777142502 -458 C21H43NO7P-
482.27 1 [lyso_PE(-,22:5)-CO2]- 482.3035350702 -69 C26H45NO5P-
508.07 1 [lyso_PE(-,22:5)-H2O]- 508.2827996281 -418 C27H43NO6P-
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
227.06 11.8 1
231.13 82.8 6
238.96 23.1 2
243.08 9.4 1
244.76 17.6 1
251.20 31.4 2
255.10 3175.1 220
256.29 249.1 17
259.08 228.8 16
281.11 1158.7 80
282.09 9.3 1
283.20 36.9 3
284.29 141.2 10
285.12 429.4 30
286.13 103.9 7
301.02 13.2 1
303.03 2581.8 179
304.08 147.0 10
305.40 27.6 2
306.27 29.2 2
327.22 212.1 15
329.10 6136.9 425
330.10 742.8 51
375.16 24.5 2
378.05 12.8 1
391.03 21.9 2
434.05 64.3 4
435.08 18.8 1
436.08 892.1 62
437.31 60.1 4
450.13 40.2 3
452.07 1334.4 92
453.12 219.9 15
460.16 37.0 3
465.25 23.5 2
478.22 872.6 60
482.27 52.9 4
500.08 141.0 10
500.69 20.7 1
508.07 10.6 1
509.09 32.8 2
525.94 237.7 16
660.22 33.3 2
690.11 14414.1 999
690.85 96.3 7
705.03 180.1 12
713.15 10.6 1
713.91 31.8 2
726.24 12.9 1
734.06 9.5 1
//
