ACCESSION: MSBNK-Chubu_Univ-UT001435
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.41; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H80NO7P
CH$EXACT_MASS: 777.56724
CH$SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,33-31-,34-32-,40-37+
CH$LINK: INCHIKEY
LLGDMLIODPBDGJ-IVEVXDSTSA-N
SP$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 26.43 min (in paper: 26.4 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$FOCUSED_ION: PRECURSOR_M/Z 776.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0009200000-c14ad735d31acddc5869
PK$ANNOTATION: m/z num type mass error(ppm) formula
265.19 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -237 C18H33O-
287.15 1 [fa(22:4)-H-CO2]- 287.2738761235 -430 C21H35-
331.17 1 [fa(22:4)-H]- 331.2637053677 -282 C22H35O2-
444.14 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -332 C23H43NO5P-
462.17 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -277 C23H45NO6P-
484.16 1 [lyso_PE(-,22:4)-CO2]- 484.3191851344 -328 C26H47NO5P-
510.18 1 [lyso_PE(-,22:4)-H2O]- 510.2984496923 -231 C27H45NO6P-
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
233.15 221.7 6
256.16 18.1 1
259.20 21.9 1
265.19 28.0 1
265.87 21.7 1
287.15 1700.9 44
288.31 204.3 5
295.03 45.3 1
296.33 25.7 1
305.49 15.6 1
311.01 31.2 1
313.30 100.0 3
329.29 103.5 3
331.17 39036.4 999
332.18 3632.6 93
401.30 113.7 3
402.08 38.7 1
419.27 49.5 1
432.13 56.4 1
444.14 1625.7 42
445.24 228.9 6
462.17 10592.8 271
463.25 1044.1 27
466.12 30.5 1
484.16 14.3 1
510.18 33.3 1
510.89 21.9 1
701.97 37.4 1
716.82 28.7 1
718.30 29.5 1
733.14 52.5 1
775.99 55.0 1
//
