ACCESSION: MSBNK-Chubu_Univ-UT001393
RECORD_TITLE: Phosphatidylethanolamine 19:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.38; Exp: 1
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 29.38 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$FOCUSED_ION: PRECURSOR_M/Z 804.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-005d-0095400700-39e668486d94b5a5fe49
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31-
297.14 1 [fa(19:0)-H]- 297.2793554319 -468 C19H37O2-
326.94 1 [fa(22:6)-H]- 327.2324052393 -893 C22H31O2-
476.14 1 [lyso_PE(19:0,-)-H2O]- 476.3140997565 -365 C24H47NO6P-
494.14 1 [lyso_PE(19:0,-)]- 494.3246644428 -373 C24H49NO7P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
248.66 6.9 21
283.13 134.4 402
284.19 21.5 64
297.14 333.7 999
298.07 53.6 160
303.21 24.3 73
326.94 255.2 764
328.20 27.4 82
445.83 15.1 45
476.14 23.5 70
488.20 6.4 19
494.14 230.9 691
504.03 6.4 19
657.48 9.9 30
719.82 6.1 18
722.06 5.5 16
722.77 20.4 61
725.86 4.7 14
728.16 27.9 84
729.26 139.8 419
730.10 195.9 586
740.82 8.6 26
745.09 6.4 19
785.82 6.5 19
798.66 6.4 19
//
