ACCESSION: MSBNK-Chubu_Univ-UT002578
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 17.51; 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$NAME: Phosphatidylethanolamine 16:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 763.51520
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C43H74NO8P/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/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: CAS
202647-79-8
CH$LINK: INCHIKEY
MPWUZHVZZKSTPV-LGFBOSHVSA-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: liver
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$CHROMATOGRAPHY: RETENTION_TIME 17.50 min (in paper: 17.5 min)
AC$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 762.73
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-056r-0098300000-3b850c6353cd152f1717
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
283.07 1 [fa(22:6)-H-CO2]- 283.2425759951 -608 C21H31-
327.01 1 [fa(22:6)-H]- 327.2324052393 -679 C22H31O2-
434.28 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 30 C21H41NO6P-
452.04 1 [lyso_PE(16:0,-)]- 452.2777142502 -525 C21H43NO7P-
524.52 1 [lyso_PE(-,22:6)]- 524.2777142502 462 C27H43NO7P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
226.05 621.1 4
229.14 3586.0 22
241.11 685.4 4
246.21 149.7 1
249.21 1542.4 10
255.09 98289.2 616
256.21 11372.1 71
281.28 158.7 1
283.07 73667.0 462
284.03 12317.0 77
284.64 584.8 4
309.04 142.8 1
327.01 159376.7 999
328.11 21988.4 138
434.28 4478.4 28
435.09 1275.1 8
452.04 65154.1 408
453.15 8459.6 53
505.78 3626.4 23
507.22 266.4 2
523.91 6623.8 42
524.52 187.1 1
525.15 174.0 1
719.10 222.8 1
735.12 127.5 1
//
