ACCESSION: MSBNK-Chubu_Univ-UT002862
RECORD_TITLE: Phosphatidylethanolamine 19:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.38; 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$NAME: Phosphatidylethanolamine 19:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C46H80NO8P
CH$EXACT_MASS: 805.56216
CH$SMILES: C(CCCCCCCCCCCC)CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O
CH$IUPAC: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-
CH$LINK: INCHIKEY
PITVJCPCBXGCHJ-MXQGKLILSA-N
SP$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 29.46 min (in paper: 29.2 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$FOCUSED_ION: PRECURSOR_M/Z 804.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-003s-0097500700-4be2de1bd9e9c81f3f2b
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.21 1 [fa(22:6)-H-CO2]- 283.2425759951 -114 C21H31-
297.21 1 [fa(19:0)-H]- 297.2793554319 -232 C19H37O2-
327.24 1 [fa(22:6)-H]- 327.2324052393 23 C22H31O2-
476.50 1 [lyso_PE(19:0,-)-H2O]- 476.3140997565 390 C24H47NO6P-
494.33 1 [lyso_PE(19:0,-)]- 494.3246644428 11 C24H49NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
255.05 16.7 60
283.21 115.1 415
284.09 29.8 107
297.21 221.7 799
298.17 21.6 78
327.24 200.4 722
327.98 54.6 197
329.21 18.3 66
331.22 4.0 14
357.22 62.8 226
464.30 19.3 70
476.50 28.7 103
494.33 203.0 732
512.85 5.2 19
524.98 19.6 71
680.70 10.3 37
717.34 10.3 37
729.27 63.6 229
730.22 277.1 999
803.92 12.5 45
//
