ACCESSION: MSBNK-Chubu_Univ-UT002858
RECORD_TITLE: Phosphatidylethanolamine 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.82; 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$NAME: Phosphatidylethanolamine 18:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H76NO8P
CH$EXACT_MASS: 789.53085
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
VPTWUJPVIKSANV-QRPORDCISA-N
SP$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 16.86 min (in paper: 16.9 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$FOCUSED_ION: PRECURSOR_M/Z 788.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0096300000-78043e80c3b1e689d44a
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31-
327.07 1 [fa(22:6)-H]- 327.2324052393 -495 C22H31O2-
460.04 1 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -527 C23H43NO6P-
478.08 1 [lyso_PE(18:1,-)]- 478.2933643144 -445 C23H45NO7P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
228.89 352.9 28
229.51 10.6 1
230.80 32.6 3
241.06 19.5 2
249.10 228.8 18
253.15 74.7 6
255.23 19.5 2
281.11 10545.3 827
282.29 1004.1 79
283.13 6081.6 477
284.26 647.3 51
303.00 35.8 3
309.15 93.8 7
327.07 12740.4 999
327.93 1071.0 84
328.56 24.9 2
460.04 320.1 25
460.68 20.7 2
478.08 6683.4 524
479.15 743.1 58
504.91 48.5 4
505.93 294.3 23
523.94 624.9 49
713.95 135.4 11
//
