ACCESSION: MSBNK-Chubu_Univ-UT002132
RECORD_TITLE: Phosphatidylethanolamine 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.28; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine 18:2-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H74NO8P
CH$EXACT_MASS: 787.51520
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H74NO8P/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/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
UWCJYOTVTHYMRF-XPMHQQHXSA-N
SP$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 12.57 min (in paper: 12.3 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$FOCUSED_ION: PRECURSOR_M/Z 786.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0089310000-8c42ed7e80d70b5740e9
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.10 1 [fa(20:4)-H-CO2]- 259.2425759951 -549 C19H31-
279.05 1 [fa(18:2)-H]- 279.2324052393 -652 C18H31O2-
283.01 1 [fa(22:6)-H-CO2]- 283.2425759951 -820 C21H31-
303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2-
327.10 1 [fa(22:6)-H]- 327.2324052393 -404 C22H31O2-
476.00 1 [lyso_PE(18:2,-)]- 476.2777142502 -582 C23H43NO7P-
500.03 2 [lyso_PE(-,20:4)]- 500.2777142502 -494 C25H43NO7P-
500.03 2 [lyso_PE(20:4,-)]- 500.2777142502 -494 C25H43NO7P-
524.20 1 [lyso_PE(-,22:6)]- 524.2777142502 -147 C27H43NO7P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
229.05 15.8 59
249.20 13.2 50
259.10 28.1 106
279.05 193.7 729
280.19 65.6 247
283.01 142.5 536
284.03 24.1 91
303.04 179.4 675
304.16 31.7 119
327.10 265.4 999
328.19 59.3 223
422.78 5.3 20
462.31 17.9 67
476.00 153.0 576
476.96 22.4 84
500.03 6.4 24
501.04 8.8 33
502.34 6.4 24
524.20 46.3 174
580.72 3.7 14
609.29 6.7 25
687.74 16.6 62
700.14 5.4 20
703.08 13.2 50
726.38 16.2 61
//
