ACCESSION: MSBNK-Chubu_Univ-UT002103
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.03; Exp: 2
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 24.18 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-0029100000-2dc4892598d386b65b6e
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
261.09 1 [fa(20:3)-H-CO2]- 261.2582260593 -643 C19H33-
281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2-
287.06 1 [fa(22:4)-H-CO2]- 287.2738761235 -744 C21H35-
305.20 1 [fa(20:3)-H]- 305.2480553035 -156 C20H33O2-
331.14 1 [fa(22:4)-H]- 331.2637053677 -372 C22H35O2-
434.22 2 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -108 C21H41NO6P-
434.22 2 [lyso_PE(18:1,-)-CO2]- 434.3035350702 -191 C22H45NO5P-
452.06 1 [lyso_PE(16:0,-)]- 452.2777142502 -480 C21H43NO7P-
484.17 2 [lyso_PE(-,20:3)-H2O]- 484.2827996281 -232 C25H43NO6P-
484.17 2 [lyso_PE(-,22:4)-CO2]- 484.3191851344 -307 C26H47NO5P-
502.24 1 [lyso_PE(-,20:3)]- 502.2933643144 -105 C25H45NO7P-
510.13 1 [lyso_PE(-,22:4)-H2O]- 510.2984496923 -329 C27H45NO6P-
528.04 1 [lyso_PE(-,22:4)]- 528.3090143786 -508 C27H47NO7P-
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
233.03 22.1 2
233.91 19.8 2
235.24 5.1 1
255.09 2656.5 260
256.14 235.6 23
256.87 9.4 1
259.45 7.8 1
261.09 18.2 2
281.08 88.8 9
287.06 305.3 30
288.28 35.7 3
303.44 8.3 1
305.20 237.3 23
306.05 26.9 3
311.45 6.0 1
313.30 18.3 2
314.61 8.2 1
329.22 34.4 3
331.14 10191.3 999
332.20 914.8 90
390.95 15.7 2
434.22 146.6 14
435.35 22.1 2
452.06 1499.4 147
452.97 197.4 19
477.98 72.9 7
484.17 4.9 1
485.20 9.0 1
502.24 4.9 1
509.30 26.1 3
510.13 108.1 11
511.27 12.2 1
528.04 172.9 17
529.06 22.6 2
678.34 7.1 1
705.05 17.3 2
706.17 8.3 1
765.87 23.6 2
//
