ACCESSION: MSBNK-Chubu_Univ-UT001894
RECORD_TITLE: Phosphatidylethanolamine 20:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.12; 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$NAME: Phosphatidylethanolamine 20:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C47H80NO8P
CH$EXACT_MASS: 817.56216
CH$SMILES: C(CC=CCCCCCCCCCCCCCCC)C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY
BOUBNNHFOXUIOH-RHMKWMONSA-N
SP$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 22.85 min (in paper: 23.1 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$FOCUSED_ION: PRECURSOR_M/Z 816.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a6u-0019030600-b757558af0284ffcd5dc
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.19 1 [fa(22:6)-H-CO2]- 283.2425759951 -185 C21H31-
309.19 1 [fa(20:1)-H]- 309.2793554319 -288 C20H37O2-
327.11 1 [fa(22:6)-H]- 327.2324052393 -373 C22H31O2-
488.20 1 [lyso_PE(20:1,-)-H2O]- 488.3140997565 -233 C25H47NO6P-
506.06 2 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -408 C27H41NO6P-
506.06 2 [lyso_PE(20:1,-)]- 506.3246644428 -522 C25H49NO7P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
255.29 8.0 8
283.19 187.0 189
284.22 6.8 7
309.19 639.0 647
310.23 60.8 62
327.11 560.6 568
328.12 49.0 50
488.20 28.0 28
506.06 411.1 416
507.25 52.3 53
508.23 13.2 13
523.81 17.0 17
696.79 17.0 17
742.18 986.6 999
//
