ACCESSION: MSBNK-Chubu_Univ-UT002616
RECORD_TITLE: Phosphatidylethanolamine 18:3-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.31; 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$NAME: Phosphatidylethanolamine 18:3-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H72NO8P
CH$EXACT_MASS: 785.49955
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H72NO8P/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/h5,7,11,13,16-19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-15,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
QHBRBPVFJNFNGF-CMKTUIRZSA-N
SP$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 9.14 min (in paper: 9.3 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$FOCUSED_ION: PRECURSOR_M/Z 784.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0098400000-0fb193b16ea2f81f2f40
PK$ANNOTATION: m/z num type mass error(ppm) formula
277.12 1 [fa(18:3)-H]- 277.2167551751 -348 C18H29O2-
283.04 1 [fa(22:6)-H-CO2]- 283.2425759951 -714 C21H31-
327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
474.05 1 [lyso_PE(18:3,-)]- 474.262064186 -446 C23H41NO7P-
524.03 1 [lyso_PE(-,22:6)]- 524.2777142502 -471 C27H43NO7P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
229.14 9.0 33
249.08 4.4 16
250.16 14.0 51
258.97 15.7 58
277.12 174.3 640
278.03 50.6 186
283.04 112.1 411
301.23 12.3 45
309.35 20.9 77
327.08 272.2 999
328.05 44.6 164
393.76 7.8 29
412.87 16.7 61
474.05 119.2 437
475.26 32.9 121
499.87 12.8 47
524.03 21.0 77
546.25 14.2 52
640.03 11.1 41
689.52 10.0 37
709.92 9.6 35
//
