ACCESSION: MSBNK-Chubu_Univ-UT001363
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.03; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine 16:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H78NO8P
CH$EXACT_MASS: 767.54650
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C43H78NO8P/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/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY
WRJMLLZQXDAGES-ASOJYNRJSA-N
SP$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 24.13 min (in paper: 24 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$FOCUSED_ION: PRECURSOR_M/Z 766.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0039100000-e70ab8defc3aa017f25b
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
281.02 1 [fa(18:1)-H]- 281.2480553035 -810 C18H33O2-
287.22 1 [fa(22:4)-H-CO2]- 287.2738761235 -187 C21H35-
305.11 1 [fa(20:3)-H]- 305.2480553035 -451 C20H33O2-
331.10 1 [fa(22:4)-H]- 331.2637053677 -493 C22H35O2-
434.19 2 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -177 C21H41NO6P-
434.19 2 [lyso_PE(18:1,-)-CO2]- 434.3035350702 -260 C22H45NO5P-
452.10 1 [lyso_PE(16:0,-)]- 452.2777142502 -392 C21H43NO7P-
460.25 1 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -70 C23H43NO6P-
478.05 1 [lyso_PE(18:1,-)]- 478.2933643144 -508 C23H45NO7P-
510.20 1 [lyso_PE(-,22:4)-H2O]- 510.2984496923 -192 C27H45NO6P-
528.04 1 [lyso_PE(-,22:4)]- 528.3090143786 -508 C27H47NO7P-
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
219.03 13.1 1
232.94 64.8 7
238.10 9.8 1
252.89 19.2 2
255.09 2965.3 326
256.13 151.6 17
281.02 75.7 8
282.28 20.0 2
285.04 8.6 1
287.22 338.3 37
288.15 50.3 6
303.80 23.8 3
305.11 244.4 27
312.09 38.1 4
313.41 30.9 3
314.06 16.5 2
315.28 5.3 1
329.03 20.5 2
331.10 9083.3 999
332.16 1014.4 112
434.19 107.8 12
452.10 1391.2 153
453.15 191.2 21
460.25 8.2 1
478.05 54.6 6
479.48 13.2 1
482.64 25.0 3
483.66 10.4 1
486.21 11.3 1
510.20 49.9 5
511.19 17.7 2
528.04 98.4 11
528.96 77.3 9
598.03 16.5 2
//
