ACCESSION: MSBNK-Chubu_Univ-UT001177
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.82; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H78NO7P
CH$EXACT_MASS: 775.55159
CH$SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C45H78NO7P/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/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+
CH$LINK: INCHIKEY
BGXUVAFAQIKOQM-OYRSOWGGSA-N
SP$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 21.74 min (in paper: 21.8 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$FOCUSED_ION: PRECURSOR_M/Z 774.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0019300000-6b08a454124fb66ec5d2
PK$ANNOTATION: m/z num type mass error(ppm) formula
285.18 1 [fa(22:5)-H-CO2]- 285.2582260593 -273 C21H33-
329.14 1 [fa(22:5)-H]- 329.2480553035 -327 C22H33O2-
444.25 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -84 C23H43NO5P-
462.15 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -320 C23H45NO6P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
226.97 5.5 5
231.14 12.9 11
255.30 87.8 75
256.28 3.8 3
281.04 41.7 36
283.37 24.9 21
285.18 99.4 85
286.08 26.5 23
293.01 10.6 9
303.10 14.0 12
307.20 279.5 239
308.30 75.7 65
309.26 22.0 19
310.66 16.2 14
329.14 1167.7 999
330.14 131.1 112
391.10 54.2 46
418.96 12.2 10
444.25 125.7 108
444.86 12.2 10
462.15 360.1 308
463.28 111.7 96
465.07 57.7 49
483.21 25.4 22
484.06 8.3 7
700.38 4.9 4
702.72 7.2 6
715.96 10.0 9
//
