ACCESSION: MSBNK-Chubu_Univ-UT002611
RECORD_TITLE: Phosphatidylethanolamine 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.85; 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$SAMPLE: liver
AC$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 16.77 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: splash10-0059-0095300000-9a1d19d74372bfe49672
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.14 1 [fa(18:1)-H]- 281.2480553035 -383 C18H33O2-
283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31-
327.00 1 [fa(22:6)-H]- 327.2324052393 -709 C22H31O2-
460.11 1 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -374 C23H43NO6P-
478.10 1 [lyso_PE(18:1,-)]- 478.2933643144 -403 C23H45NO7P-
506.14 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -250 C27H41NO6P-
524.10 1 [lyso_PE(-,22:6)]- 524.2777142502 -338 C27H43NO7P-
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
229.02 427.0 19
230.01 168.5 8
231.17 33.7 2
241.32 47.2 2
245.14 30.4 1
249.23 43.5 2
250.11 96.3 4
255.17 114.9 5
255.98 86.8 4
271.21 61.0 3
281.14 22251.6 994
282.29 2309.4 103
283.13 12833.5 573
284.20 1454.6 65
291.25 64.9 3
299.23 53.3 2
308.18 89.3 4
309.10 82.8 4
310.28 37.5 2
327.00 22373.5 999
328.05 2361.8 105
403.74 33.7 2
405.37 43.4 2
416.86 129.5 6
418.03 47.2 2
460.11 875.9 39
460.82 77.1 3
478.10 13150.1 587
479.03 1695.6 76
479.64 44.4 2
506.14 399.9 18
507.08 37.0 2
524.10 759.1 34
524.86 29.8 1
701.04 46.8 2
//
